| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n2c(n1)nc(n2)SCC(=O)Nc3cc(cc(c3)Cl)Cl)C)CC(=O)[O-] |
| Molar mass | 438.01944 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.73126 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.322618 |
| InChI | InChI=1/C17H14Cl2N5O3S/c1-8-13(6-15(26)27)9(2)24-16(20-8)22-17(23-24)28-7-14(25)21-12-4-10(18)3-11(19)5-12/h3-5H,6-7H2,1-2H3,(H,21,25)/f/h21H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2464.968467 |
| Input SMILES | O=C(Nc1cc(Cl)cc(c1)Cl)CSc1nn2c(n1)nc(c(c2C)CC(=O)[O-])C |
| Number of orbitals | 460 |
| Number of virtual orbitals | 347 |
| Standard InChI | InChI=1S/C17H14Cl2N5O3S/c1-8-13(6-15(26)27)9(2)24-16(20-8)22-17(23-24)28-7-14(25)21-12-4-10(18)3-11(19)5-12/h3-5H,6-7H2,1-2H3,(H,21,25) |
| Total Energy | -2464.943688 |
| Entropy | 2.922623D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2464.942743 |
| Standard InChI Key | InChIKey=JMEBEEPMQGEGJL-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2[N][C]([N]N2C(=C1C[C]([O])[O])C)SCC(=O)N[C]3[CH][C](Cl)[CH][C](Cl)[CH]3 |
| SMILES | O=C(N[C]1[CH][C]([CH][C]([CH]1)Cl)Cl)CS[C]1[N][C]2[N][C]([C](=C(N2[N]1)C)C[C]([O])[O])C |
| Gibbs energy | -2465.029881 |
| Thermal correction to Energy | 0.347397 |
| Thermal correction to Enthalpy | 0.348341 |
| Thermal correction to Gibbs energy | 0.261203 |
