| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)[N+](=O)[O-])NC(=O)CSc2nnc(n2c3ccc(cc3)Cl)[C@H](C)[NH+](C)C |
| Molar mass | 475.13191 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40419 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.478044 |
| InChI | InChI=1/C21H24ClN6O3S/c1-13-5-10-17(18(11-13)28(30)31)23-19(29)12-32-21-25-24-20(14(2)26(3)4)27(21)16-8-6-15(22)7-9-16/h5-11,14,26H,12H2,1-4H3,(H,23,29)/t14-/m0/s1/f/h23H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2216.673186 |
| Input SMILES | O=C(Nc1ccc(cc1[N+](=O)[O-])C)CSc1nnc(n1c1ccc(cc1)Cl)[C@@H]([NH+](C)C)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C21H24ClN6O3S/c1-13-5-10-17(18(11-13)28(30)31)23-19(29)12-32-21-25-24-20(14(2)26(3)4)27(21)16-8-6-15(22)7-9-16/h5-11,14,26H,12H2,1-4H3,(H,23,29)/t14-/m0/s1 |
| Total Energy | -2216.64371 |
| Entropy | 3.278719D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2216.642766 |
| Standard InChI Key | InChIKey=RNFRFZVEWXZOAG-AWEZNQCLSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](NC(=O)CS[C]2[N][N][C]([C@H](C)[NH](C)C)N2[C]3[CH][CH][C](Cl)[CH][CH]3)[C]([CH]1)N([O])[O] |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][C]1[N]([O])[O])C)CS[C]1[N][N][C]([N@@]1[C]1[CH][CH][C]([CH][CH]1)Cl)[C@@H]([NH](C)C)C |
| Gibbs energy | -2216.740521 |
| Thermal correction to Energy | 0.50752 |
| Thermal correction to Enthalpy | 0.508464 |
| Thermal correction to Gibbs energy | 0.410709 |
