| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc2nnc(n2N)COc3ccc(cc3)C(C)(C)C |
| Molar mass | 474.24131 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.10407 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.608809 |
| InChI | InChI=1/C23H34N6O3S/c1-15-7-5-6-8-18(15)25-21(31)26-20(30)14-33-22-28-27-19(29(22)24)13-32-17-11-9-16(10-12-17)23(2,3)4/h9-12,15,18H,5-8,13-14,24H2,1-4H3,(H2,25,26,30,31)/t15-,18+/m1/s1/f/h25-26H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1838.930892 |
| Input SMILES | O=C(NC(=O)N[C@H]1CCCC[C@H]1C)CSc1nnc(n1N)COc1ccc(cc1)C(C)(C)C |
| Number of orbitals | 567 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C23H34N6O3S/c1-15-7-5-6-8-18(15)25-21(31)26-20(30)14-33-22-28-27-19(29(22)24)13-32-17-11-9-16(10-12-17)23(2,3)4/h9-12,15,18H,5-8,13-14,24H2,1-4H3,(H2,25,26,30,31)/t15-,18+/m1/s1 |
| Total Energy | -1838.898752 |
| Entropy | 3.469764D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1838.897807 |
| Standard InChI Key | InChIKey=IJEMXJZNRWLKEC-QAPCUYQASA-N |
| Final Isomeric SMILES | C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CS[C]2[N]N=C(CO[C]3[CH][CH][C]([CH][CH]3)C(C)(C)C)N2N |
| SMILES | O=C(NC(=O)N[C@H]1CCCC[C@H]1C)CS[C]1[N][N]=C(N1N)CO[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -1839.001258 |
| Thermal correction to Energy | 0.640949 |
| Thermal correction to Enthalpy | 0.641893 |
| Thermal correction to Gibbs energy | 0.538442 |
