| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN(c1nc2ccc(cc2s1)[N+](=O)[O-])C(=O)CSc3ccc(cc3)OC |
| Molar mass | 475.14737 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03439 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.515074 |
| InChI | InChI=1/C22H27N4O4S2/c1-4-24(5-2)12-13-25(21(27)15-31-18-9-7-17(30-3)8-10-18)22-23-19-11-6-16(26(28)29)14-20(19)32-22/h6-11,14,24H,4-5,12-13,15H2,1-3H3 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2160.245697 |
| Input SMILES | COc1ccc(cc1)SCC(=O)N(c1nc2c(s1)cc(cc2)[N+](=O)[O-])CC[NH+](CC)CC |
| Number of orbitals | 542 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C22H27N4O4S2/c1-4-24(5-2)12-13-25(21(27)15-31-18-9-7-17(30-3)8-10-18)22-23-19-11-6-16(26(28)29)14-20(19)32-22/h6-11,14,24H,4-5,12-13,15H2,1-3H3 |
| Total Energy | -2160.215846 |
| Entropy | 3.271843D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2160.214902 |
| Standard InChI Key | InChIKey=SFNVMUQONXODGC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN([C]1[N][C]2[CH][CH][C]([CH][C]2S1)N([O])[O])C(=O)CS[C]3[CH][CH][C]([CH][CH]3)OC |
| SMILES | CC[NH](CCN([C]1[N][C]2[C]([CH][C]([CH][CH]2)[N]([O])[O])S1)C(=O)CS[C]1[CH][CH][C]([CH][CH]1)OC)CC |
| Gibbs energy | -2160.312452 |
| Thermal correction to Energy | 0.544924 |
| Thermal correction to Enthalpy | 0.545868 |
| Thermal correction to Gibbs energy | 0.448319 |
