| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCNC(=O)c1c2c(sc1NC(=O)CSc3nnc(o3)c4ccccc4)CCCC2 |
| Molar mass | 472.1239 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59766 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.478117 |
| InChI | InChI=1/C22H24N4O4S2/c1-29-12-11-23-19(28)18-15-9-5-6-10-16(15)32-21(18)24-17(27)13-31-22-26-25-20(30-22)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3,(H,23,28)(H,24,27)/f/h23-24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2158.873072 |
| Input SMILES | COCCNC(=O)c1c(NC(=O)CSc2nnc(o2)c2ccccc2)sc2c1CCCC2 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C22H24N4O4S2/c1-29-12-11-23-19(28)18-15-9-5-6-10-16(15)32-21(18)24-17(27)13-31-22-26-25-20(30-22)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3,(H,23,28)(H,24,27) |
| Total Energy | -2158.844351 |
| Entropy | 3.217776D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2158.843407 |
| Standard InChI Key | InChIKey=YIQYKGWFQRJYNV-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCNC(=O)[C]1[C](NC(=O)CSc2oc(nn2)[C]3[CH][CH][CH][CH][CH]3)SC4=C1CCCC4 |
| SMILES | COCCNC(=O)[C]1[C](SC2=[C]1CCCC2)NC(=O)CSc1nnc(o1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2158.939345 |
| Thermal correction to Energy | 0.506838 |
| Thermal correction to Enthalpy | 0.507782 |
| Thermal correction to Gibbs energy | 0.411845 |
