| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCC[C@@H](N1S(=O)(=O)c2ccc(cc2)NC(=S)Nc3ccc(cc3)C(=O)NC4CCCCC4)C |
| Molar mass | 528.22288 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.86324 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.652373 |
| InChI | InChI=1/C27H37N4O3S2/c1-19-7-6-8-20(2)31(19)36(33,34)25-17-15-24(16-18-25)30-27(35)29-23-13-11-21(12-14-23)26(32)28-22-9-4-3-5-10-22/h11-20,22,29-30,35H,3-10H2,1-2H3,(H,28,32)/t19-,20+/f/h28H |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2280.123441 |
| Input SMILES | S=C(Nc1ccc(cc1)S(=O)(=O)N1[C@H](C)CCC[C@@H]1C)Nc1ccc(cc1)C(=O)NC1CCCCC1 |
| Number of orbitals | 620 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C27H37N4O3S2/c1-19-7-6-8-20(2)31(19)36(33,34)25-17-15-24(16-18-25)30-27(35)29-23-13-11-21(12-14-23)26(32)28-22-9-4-3-5-10-22/h11-20,22,29-30,35H,3-10H2,1-2H3,(H,28,32)/t19-,20+ |
| Total Energy | -2280.090774 |
| Entropy | 3.482408D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2280.089829 |
| Standard InChI Key | InChIKey=ZAZFKXVDXBKUBH-BGYRXZFFSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@H](C)N1[S]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)N[C](S)N[C]3[CH][CH][C]([CH][CH]3)C(=O)NC4CCCCC4 |
| SMILES | S[C](N[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)N1[C@H](C)CCC[C@@H]1C)N[C]1[CH][CH][C]([CH][CH]1)C(=O)NC1CCCCC1 |
| Gibbs energy | -2280.193657 |
| Thermal correction to Energy | 0.685041 |
| Thermal correction to Enthalpy | 0.685985 |
| Thermal correction to Gibbs energy | 0.582158 |
