| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(nnc2SCC(=O)NNC(=C)c3cccc(c3)[N+](=O)[O-])c4ccc(cc4)Cl |
| Molar mass | 520.10844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10595 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.462732 |
| InChI | InChI=1/C25H27ClN6O3S/c1-16-6-12-21(13-7-16)31-24(18-8-10-20(26)11-9-18)29-30-25(31)36-15-23(33)28-27-17(2)19-4-3-5-22(14-19)32(34)35/h3-14,24-25,27,29-30,34-35H,2,15H2,1H3,(H,28,33)/t24-,25+/m0/s1/f/h28H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2366.581032 |
| Input SMILES | O=C(CSc1nnc(n1c1ccc(cc1)C)c1ccc(cc1)Cl)NNC(=C)c1cccc(c1)[N+](=O)[O-] |
| Number of orbitals | 590 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C25H27ClN6O3S/c1-16-6-12-21(13-7-16)31-24(18-8-10-20(26)11-9-18)29-30-25(31)36-15-23(33)28-27-17(2)19-4-3-5-22(14-19)32(34)35/h3-14,24-25,27,29-30,34-35H,2,15H2,1H3,(H,28,33)/t24-,25+/m0/s1 |
| Total Energy | -2366.550192 |
| Entropy | 3.471306D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2366.549248 |
| Standard InChI Key | InChIKey=VOVVZMQWMITQGS-LOSJGSFVSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)N2[C@@H](NN[C@@H]2c3ccc(Cl)cc3)SCC(=O)NNC(=C)c4cccc(c4)N(O)O |
| SMILES | O=C(NNC(=C)c1cccc(c1)N(O)O)CS[C@@H]1NN[C@@H](N1c1ccc(cc1)C)c1ccc(cc1)Cl |
| Gibbs energy | -2366.652745 |
| Thermal correction to Energy | 0.493573 |
| Thermal correction to Enthalpy | 0.494517 |
| Thermal correction to Gibbs energy | 0.39102 |
