| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)[C@H]2c3c(nc(nc3[O-])SCc4ccc(cc4)[N+](=O)[O-])NC5=C2C(=O)CCC5 |
| Molar mass | 501.15965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.9628 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.516453 |
| InChI | InChI=1/C27H25N4O4S/c1-15(2)17-8-10-18(11-9-17)22-23-20(4-3-5-21(23)32)28-25-24(22)26(33)30-27(29-25)36-14-16-6-12-19(13-7-16)31(34)35/h6-13,15,22H,3-5,14H2,1-2H3,(H,28,29)/t22-/m1/s1/f/h28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1951.226911 |
| Input SMILES | CC(c1ccc(cc1)[C@@H]1C2=C(CCCC2=O)Nc2c1c([O-])nc(n2)SCc1ccc(cc1)[N+](=O)[O-])C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C27H25N4O4S/c1-15(2)17-8-10-18(11-9-17)22-23-20(4-3-5-21(23)32)28-25-24(22)26(33)30-27(29-25)36-14-16-6-12-19(13-7-16)31(34)35/h6-13,15,22H,3-5,14H2,1-2H3,(H,28,29)/t22-/m1/s1 |
| Total Energy | -1951.197022 |
| Entropy | 3.299212D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1951.196078 |
| Standard InChI Key | InChIKey=QFLHMRSOEGHFPG-JOCHJYFZSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C]3[C]([N][C]([N]C3=O)SC[C]4[CH][CH][C]([CH][CH]4)N([O])[O])NC5=C2C(=O)CCC5 |
| SMILES | O=C1CCCC2=C1[C@@H]([C]1[CH][CH][C]([CH][CH]1)C(C)C)[C]1[C]([N][C]([N][C]1=O)SC[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])N2 |
| Gibbs energy | -1951.294444 |
| Thermal correction to Energy | 0.546341 |
| Thermal correction to Enthalpy | 0.547286 |
| Thermal correction to Gibbs energy | 0.448919 |
