| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccc(cc1)CC(C)C)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)[N-]c3cc(ncn3)OC |
| Molar mass | 526.15827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.25506 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.54478 |
| InChI | InChI=1/C25H28N5O4S2/c1-16(2)13-18-5-7-19(8-6-18)17(3)24(31)29-25(35)28-20-9-11-21(12-10-20)36(32,33)30-22-14-23(34-4)27-15-26-22/h5-12,14-17H,13H2,1-4H3,(H2,28,29,31,35)/t17-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2329.180307 |
| Input SMILES | COc1ncnc(c1)[N-]S(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)[C@H](c1ccc(cc1)CC(C)C)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C25H28N5O4S2/c1-16(2)13-18-5-7-19(8-6-18)17(3)24(31)29-25(35)28-20-9-11-21(12-10-20)36(32,33)30-22-14-23(34-4)27-15-26-22/h5-12,14-17H,13H2,1-4H3,(H2,28,29,31,35)/t17-/m0/s1 |
| Total Energy | -2329.146918 |
| Entropy | 3.674593D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2329.145974 |
| Standard InChI Key | InChIKey=CBKJHWWCSVBDPW-KRWDZBQOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([N][CH][N]1)[N][S]([O])([O])[C]2[CH][CH][C]([CH][CH]2)NC(=S)NC(=O)[C@@H](C)[C]3[CH][CH][C]([CH][CH]3)CC(C)C |
| SMILES | CO[C]1[N][CH][N][C]([CH]1)[N][S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)[NH][C](=S)NC(=O)[C@H]([C]1[CH][CH][C]([CH][CH]1)CC(C)C)C |
| Gibbs energy | -2329.255532 |
| Thermal correction to Energy | 0.57817 |
| Thermal correction to Enthalpy | 0.579114 |
| Thermal correction to Gibbs energy | 0.469556 |
