| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1nnc(n1c2ccc(cc2)Cl)SCC(=O)Nc3ccc(c(c3)[N+](=O)[O-])Cl)[NH+](C)C |
| Molar mass | 495.07729 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63793 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.438029 |
| InChI | InChI=1/C20H21Cl2N6O3S/c1-12(26(2)3)19-24-25-20(27(19)15-7-4-13(21)5-8-15)32-11-18(29)23-14-6-9-16(22)17(10-14)28(30)31/h4-10,12,26H,11H2,1-3H3,(H,23,29)/t12-/m0/s1/f/h23H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2636.555663 |
| Input SMILES | O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)CSc1nnc(n1c1ccc(cc1)Cl)[C@@H]([NH+](C)C)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C20H21Cl2N6O3S/c1-12(26(2)3)19-24-25-20(27(19)15-7-4-13(21)5-8-15)32-11-18(29)23-14-6-9-16(22)17(10-14)28(30)31/h4-10,12,26H,11H2,1-3H3,(H,23,29)/t12-/m0/s1 |
| Total Energy | -2636.526613 |
| Entropy | 3.254905D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2636.525669 |
| Standard InChI Key | InChIKey=YZRQJGPTIMCVEF-LBPRGKRZSA-N |
| Final Isomeric SMILES | C[C@@H]([C]1[N][N][C](SCC(=O)N[C]2[CH][CH][C](Cl)[C]([CH]2)N([O])[O])N1[C]3[CH][CH][C](Cl)[CH][CH]3)[NH](C)C |
| SMILES | O=C(N[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])Cl)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 | -2636.622714 |
| Thermal correction to Energy | 0.467078 |
| Thermal correction to Enthalpy | 0.468022 |
| Thermal correction to Gibbs energy | 0.370978 |
