| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2C(=C(C(=O)N2c3nc(c(s3)C(=O)OC)C)[O-])C(=O)c4ccc5c(c4)OCCO5 |
| Molar mass | 505.10695 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.08009 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.462169 |
| InChI | InChI=1/C26H21N2O7S/c1-13-4-6-15(7-5-13)20-19(21(29)16-8-9-17-18(12-16)35-11-10-34-17)22(30)24(31)28(20)26-27-14(2)23(36-26)25(32)33-3/h4-9,12,20H,10-11H2,1-3H3/t20-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2026.831097 |
| Input SMILES | COC(=O)c1sc(nc1C)N1C(=O)C(=C([C@@H]1c1ccc(cc1)C)C(=O)c1ccc2c(c1)OCCO2)[O-] |
| Number of orbitals | 586 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C26H21N2O7S/c1-13-4-6-15(7-5-13)20-19(21(29)16-8-9-17-18(12-16)35-11-10-34-17)22(30)24(31)28(20)26-27-14(2)23(36-26)25(32)33-3/h4-9,12,20H,10-11H2,1-3H3/t20-/m0/s1 |
| Total Energy | -2026.800364 |
| Entropy | 3.313701D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2026.79942 |
| Standard InChI Key | InChIKey=SRFNVRWBIXBZJR-FQEVSTJZSA-N |
| Final Isomeric SMILES | COC(=O)[C]1S[C]([N][C]1C)N2[C@@H]([C]3[CH][CH][C](C)[CH][CH]3)[C](C(=O)[C]4[CH][CH][C]5OCCO[C]5[CH]4)C(=O)C2=O |
| SMILES | COC(=O)[C]1[C]([N][C](S1)N1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]3[C]([CH]2)OCCO3)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)C)=O)C |
| Gibbs energy | -2026.898218 |
| Thermal correction to Energy | 0.492902 |
| Thermal correction to Enthalpy | 0.493846 |
| Thermal correction to Gibbs energy | 0.395048 |
