| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1c2nnc(n2Cc3ccco3)SCc4c5ccccc5oc4C(=O)[O-] |
| Molar mass | 460.09672 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.08555 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.412076 |
| InChI | InChI=1/C24H18N3O5S/c1-30-19-10-4-3-9-17(19)22-25-26-24(27(22)13-15-7-6-12-31-15)33-14-18-16-8-2-5-11-20(16)32-21(18)23(28)29/h2-12H,13-14H2,1H3 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1854.063427 |
| Input SMILES | COc1ccccc1c1nnc(n1Cc1ccco1)SCc1c(oc2c1cccc2)C(=O)[O-] |
| Number of orbitals | 535 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C24H18N3O5S/c1-30-19-10-4-3-9-17(19)22-25-26-24(27(22)13-15-7-6-12-31-15)33-14-18-16-8-2-5-11-20(16)32-21(18)23(28)29/h2-12H,13-14H2,1H3 |
| Total Energy | -1854.037387 |
| Entropy | 2.923864D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1854.036443 |
| Standard InChI Key | InChIKey=XBZBWBMFAMGHPP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1[C]2[N][N][C](SCC3=C(O[C]4[CH][CH][CH][CH][C]34)C([O])=O)N2Cc5occc5 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[C]1[N][N][C](N1CC1=[CH][CH]=CO1)SC[C]1=C(O[C]2[C]1[CH][CH][CH][CH]2)[C]([O])=O |
| Gibbs energy | -1854.123618 |
| Thermal correction to Energy | 0.438116 |
| Thermal correction to Enthalpy | 0.43906 |
| Thermal correction to Gibbs energy | 0.351886 |
