| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC/C=C/[C@H](C(=O)NCS(=O)(=O)c1ccc(cc1)C)N(Cc2ccco2)C(=O)c3ccc(cc3)O |
| Molar mass | 510.18246 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4442 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.574371 |
| InChI | InChI=1/C27H30N2O6S/c1-3-4-5-8-25(26(31)28-19-36(33,34)24-15-9-20(2)10-16-24)29(18-23-7-6-17-35-23)27(32)21-11-13-22(30)14-12-21/h5-17,25,30H,3-4,18-19H2,1-2H3,(H,28,31)/b8-5+/t25-/m1/s1/f/h28H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1994.837037 |
| Input SMILES | CCC/C=C/[C@@H](N(C(=O)c1ccc(cc1)O)Cc1ccco1)C(=O)NCS(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H30N2O6S/c1-3-4-5-8-25(26(31)28-19-36(33,34)24-15-9-20(2)10-16-24)29(18-23-7-6-17-35-23)27(32)21-11-13-22(30)14-12-21/h5-17,25,30H,3-4,18-19H2,1-2H3,(H,28,31)/b8-5+/t25-/m1/s1 |
| Total Energy | -1994.8036 |
| Entropy | 3.614120D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1994.802656 |
| Standard InChI Key | InChIKey=IUWVYYDEHDSUOP-JLEGMICCSA-N |
| Final Isomeric SMILES | CCC\C=C\[C@@H](N(Cc1occc1)C(=O)[C]2[CH][CH][C](O)[CH][CH]2)C(=O)NC[S]([O])(=O)[C]3[CH][CH][C](C)[CH][CH]3 |
| SMILES | CCC/C=C/[C@@H](N(C(=O)[C]1[CH][CH][C]([CH][CH]1)O)CC1=[CH][CH]=CO1)C(=O)NC[S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1994.910411 |
| Thermal correction to Energy | 0.607808 |
| Thermal correction to Enthalpy | 0.608752 |
| Thermal correction to Gibbs energy | 0.500997 |
