| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)sc(n2)N3[C@H](C(=C(C3=O)[O-])C(=O)c4ccc(o4)C)c5ccc(cc5)C(=O)OC |
| Molar mass | 501.11203 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.3601 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.463142 |
| InChI | InChI=1/C27H21N2O6S/c1-4-15-6-11-18-20(13-15)36-27(28-18)29-22(16-7-9-17(10-8-16)26(33)34-3)21(24(31)25(29)32)23(30)19-12-5-14(2)35-19/h5-13,22H,4H2,1-3H3/t22-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1989.867166 |
| Input SMILES | CCc1ccc2c(c1)sc(n2)N1C(=O)C(=C([C@@H]1c1ccc(cc1)C(=O)OC)C(=O)c1ccc(o1)C)[O-] |
| Number of orbitals | 586 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C27H21N2O6S/c1-4-15-6-11-18-20(13-15)36-27(28-18)29-22(16-7-9-17(10-8-16)26(33)34-3)21(24(31)25(29)32)23(30)19-12-5-14(2)35-19/h5-13,22H,4H2,1-3H3/t22-/m0/s1 |
| Total Energy | -1989.836933 |
| Entropy | 3.253664D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1989.835989 |
| Standard InChI Key | InChIKey=HSVPSPKXCUZDHQ-QFIPXVFZSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[C@@H]([C]4[CH][CH][C]([CH][CH]4)C(=O)OC)[C](C(=O)C3=O)C(=O)c5oc(C)cc5 |
| SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]1N(C2=N[C]3[C]([CH][C]([CH][CH]3)CC)S2)C(=O)[C]([C]1[C](=O)C1=[CH][CH]=C(O1)C)=O |
| Gibbs energy | -1989.932997 |
| Thermal correction to Energy | 0.493375 |
| Thermal correction to Enthalpy | 0.494319 |
| Thermal correction to Gibbs energy | 0.397311 |
