| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]1C(=O)N([C@@H](S1)c2ccc(cc2)C(C)(C)C)CCCN(C)S(=O)(=O)c3cccc4c3nccc4 |
| Molar mass | 525.21199 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50351 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.636261 |
| InChI | InChI=1/C28H35N3O3S2/c1-6-23-26(32)31(27(35-23)21-13-15-22(16-14-21)28(2,3)4)19-9-18-30(5)36(33,34)24-12-7-10-20-11-8-17-29-25(20)24/h7-8,10-17,23,27H,6,9,18-19H2,1-5H3/t23-,27+/m1/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2262.96701 |
| Input SMILES | CC[C@H]1S[C@H](N(C1=O)CCCN(S(=O)(=O)c1cccc2c1nccc2)C)c1ccc(cc1)C(C)(C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H35N3O3S2/c1-6-23-26(32)31(27(35-23)21-13-15-22(16-14-21)28(2,3)4)19-9-18-30(5)36(33,34)24-12-7-10-20-11-8-17-29-25(20)24/h7-8,10-17,23,27H,6,9,18-19H2,1-5H3/t23-,27+/m1/s1 |
| Total Energy | -2262.933621 |
| Entropy | 3.533289D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2262.932677 |
| Standard InChI Key | InChIKey=LAKCZIPVBDSKKT-KCWPFWIISA-N |
| Final Isomeric SMILES | CC[C@H]1S[C@@H]([C]2[CH][CH][C]([CH][CH]2)C(C)(C)C)N(CCCN(C)[S]([O])(=O)C3=CC=C[C]4C=C[CH][N][C]34)C1=O |
| SMILES | CC[C@H]1S[C@H](N(C1=O)CCCN([S@@]([O])(=O)[C]1=[CH][CH]=[CH][C]2[C]1[N][CH][CH]=[CH]2)C)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -2263.038022 |
| Thermal correction to Energy | 0.669649 |
| Thermal correction to Enthalpy | 0.670594 |
| Thermal correction to Gibbs energy | 0.565249 |
