| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)NC(=O)C[C@H]2C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)c4c([nH]c(=O)[nH]c4=O)[O-] |
| Molar mass | 510.12474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1016 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.465099 |
| InChI | InChI=1/C24H21FN5O5S/c1-2-12-3-9-15(10-4-12)26-17(31)11-16-20(32)30-24(36-16)27-19(13-5-7-14(25)8-6-13)18-21(33)28-23(35)29-22(18)34/h3-10,16,19H,2,11H2,1H3,(H,26,31)(H,27,30,32)(H2,28,29,33,35)/t16-,19-/m0/s1/f/h26-29H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2064.300115 |
| Input SMILES | CCc1ccc(cc1)NC(=O)C[C@@H]1SC(=NC1=O)N[C@H](c1c([O-])[nH]c(=O)[nH]c1=O)c1ccc(cc1)F |
| Number of orbitals | 586 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C24H21FN5O5S/c1-2-12-3-9-15(10-4-12)26-17(31)11-16-20(32)30-24(36-16)27-19(13-5-7-14(25)8-6-13)18-21(33)28-23(35)29-22(18)34/h3-10,16,19H,2,11H2,1H3,(H,26,31)(H,27,30,32)(H2,28,29,33,35)/t16-,19-/m0/s1 |
| Total Energy | -2064.269792 |
| Entropy | 3.388999D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2064.268848 |
| Standard InChI Key | InChIKey=MMDFTXKBQFHVIM-LPHOPBHVSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)C[C@@H]2S[C]([N]C2=O)N[C@@H]([C]3[CH][CH][C](F)[CH][CH]3)[C]4[C]([O])NC(=O)NC4=O |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)C[C@@H]1S[C]([N][C]1=O)[NH][C@H]([C]1[C](=O)NC(=O)N[C]1[O])[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2064.369891 |
| Thermal correction to Energy | 0.495423 |
| Thermal correction to Enthalpy | 0.496367 |
| Thermal correction to Gibbs energy | 0.395324 |
