| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(c(c4)[N+](=O)[O-])OC)SCC)C |
| Molar mass | 510.16854 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48065 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.526697 |
| InChI | InChI=1/C24H32N6O5S/c1-5-35-18-10-8-7-9-16(18)26-22(31)20-14(3)25-23-27-24(36-6-2)28-29(23)21(20)15-11-12-19(34-4)17(13-15)30(32)33/h7-13,21,23-25,27-28,32-33H,5-6H2,1-4H3,(H,26,31)/t21-,23+,24+/m0/s1/f/h26H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2021.826476 |
| Input SMILES | CCOc1ccccc1NC(=O)C1=C(C)Nc2n([C@H]1c1ccc(c(c1)[N+](=O)[O-])OC)nc(n2)SCC |
| Number of orbitals | 596 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C24H32N6O5S/c1-5-35-18-10-8-7-9-16(18)26-22(31)20-14(3)25-23-27-24(36-6-2)28-29(23)21(20)15-11-12-19(34-4)17(13-15)30(32)33/h7-13,21,23-25,27-28,32-33H,5-6H2,1-4H3,(H,26,31)/t21-,23+,24+/m0/s1 |
| Total Energy | -2021.793621 |
| Entropy | 3.520275D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2021.792677 |
| Standard InChI Key | InChIKey=QHFQIGZCTSVENP-QPTUXGOLSA-N |
| Final Isomeric SMILES | CCOc1ccccc1NC(=O)C2=C(C)N[C@@H]3N[C@H](NN3[C@H]2c4ccc(OC)c(c4)N(O)O)SCC |
| SMILES | CCS[C@@H]1N[C@@H]2N(N1)[C@@H](c1ccc(c(c1)N(O)O)OC)C(=C(N2)C)C(=O)Nc1ccccc1OCC |
| Gibbs energy | -2021.897634 |
| Thermal correction to Energy | 0.559553 |
| Thermal correction to Enthalpy | 0.560497 |
| Thermal correction to Gibbs energy | 0.455539 |
