| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)[N+](=O)[O-])c4nc5ccc(cc5s4)C)[O-])C |
| Molar mass | 498.11237 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.59846 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.449944 |
| InChI | InChI=1/C27H20N3O5S/c1-14-7-9-16(3)19(11-14)24(31)22-23(17-5-4-6-18(13-17)30(34)35)29(26(33)25(22)32)27-28-20-10-8-15(2)12-21(20)36-27/h4-13,23H,1-3H3/t23-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1968.774631 |
| Input SMILES | Cc1ccc(c(c1)C(=O)C1=C([O-])C(=O)N([C@H]1c1cccc(c1)[N+](=O)[O-])c1sc2c(n1)ccc(c2)C)C |
| Number of orbitals | 584 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C27H20N3O5S/c1-14-7-9-16(3)19(11-14)24(31)22-23(17-5-4-6-18(13-17)30(34)35)29(26(33)25(22)32)27-28-20-10-8-15(2)12-21(20)36-27/h4-13,23H,1-3H3/t23-/m0/s1 |
| Total Energy | -1968.744647 |
| Entropy | 3.253094D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1968.743702 |
| Standard InChI Key | InChIKey=KHWDXAIFXGCUEP-QHCPKHFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[C@@H]([C]4[CH][CH][CH][C]([CH]4)N([O])[O])[C](C(=O)[C]5[CH][C](C)[CH][CH][C]5C)C(=O)C3=O |
| SMILES | C[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)N1C(=O)[C]([C]([C](=O)[C]2[CH][C]([CH][CH][C]2C)C)[C@@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])=O |
| Gibbs energy | -1968.840693 |
| Thermal correction to Energy | 0.479928 |
| Thermal correction to Enthalpy | 0.480873 |
| Thermal correction to Gibbs energy | 0.383882 |
