| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)n(n1C)c2ccccc2)N3C(=O)/C(=C/c4ccc(o4)c5ccccc5[N+](=O)[O-])/SC3=S |
| Molar mass | 518.07186 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.06105 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.425582 |
| InChI | InChI=1/C25H18N4O5S2/c1-15-22(24(31)28(26(15)2)16-8-4-3-5-9-16)27-23(30)21(36-25(27)35)14-17-12-13-20(34-17)18-10-6-7-11-19(18)29(32)33/h3-14H,1-2H3 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2343.731623 |
| Input SMILES | [O-][N+](=O)c1ccccc1c1ccc(o1)/C=C/1\SC(=S)N(C1=O)c1c(C)n(n(c1=O)c1ccccc1)C |
| Number of orbitals | 584 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C25H18N4O5S2/c1-15-22(24(31)28(26(15)2)16-8-4-3-5-9-16)27-23(30)21(36-25(27)35)14-17-12-13-20(34-17)18-10-6-7-11-19(18)29(32)33/h3-14H,1-2H3 |
| Total Energy | -2343.702389 |
| Entropy | 3.211571D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2343.701445 |
| Standard InChI Key | InChIKey=ZLZHTRSJZYVMFR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1N([C]2[CH][CH][CH][CH][CH]2)C(=O)C(=C1C)N3C(=S)SC(=Cc4oc(cc4)[C]5[CH][CH][CH][CH][C]5N([O])[O])C3=O |
| SMILES | S=C1S/C(=[CH][C]2=[CH][CH]=C(O2)[C]2[CH][CH][CH][CH][C]2[N]([O])[O])/C(=O)N1c1c(C)n(n(c1=O)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -2343.797198 |
| Thermal correction to Energy | 0.454816 |
| Thermal correction to Enthalpy | 0.45576 |
| Thermal correction to Gibbs energy | 0.360007 |
