| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C(c1ccc(cc1)[N+](=O)[O-])NNC(=O)CSc2nnc(n2c3ccc(cc3)Cl)c4ccc(cc4)Cl |
| Molar mass | 540.05382 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.125 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.42334 |
| InChI | InChI=1/C24H18Cl2N6O3S/c1-15(16-4-10-21(11-5-16)32(34)35)27-28-22(33)14-36-24-30-29-23(17-2-6-18(25)7-3-17)31(24)20-12-8-19(26)9-13-20/h2-13,27H,1,14H2,(H,28,33)/f/h28H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2786.480701 |
| Input SMILES | O=C(CSc1nnc(n1c1ccc(cc1)Cl)c1ccc(cc1)Cl)NNC(=C)c1ccc(cc1)[N+](=O)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C24H18Cl2N6O3S/c1-15(16-4-10-21(11-5-16)32(34)35)27-28-22(33)14-36-24-30-29-23(17-2-6-18(25)7-3-17)31(24)20-12-8-19(26)9-13-20/h2-13,27H,1,14H2,(H,28,33) |
| Total Energy | -2786.450555 |
| Entropy | 3.401509D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2786.44961 |
| Standard InChI Key | InChIKey=FJPSIADOYHOIQN-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)C(=C)NNC(=O)CS[C]2[N]N=C([C]3[CH][CH][C](Cl)[CH][CH]3)N2[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | O=C(NNC(=C)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])CS[C]1[N][N]=C(N1[C]1[CH][CH][C]([CH][CH]1)Cl)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2786.551026 |
| Thermal correction to Energy | 0.453487 |
| Thermal correction to Enthalpy | 0.454431 |
| Thermal correction to Gibbs energy | 0.353016 |
