| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc(c1)N2C(=O)C[C@@H](C2=O)N(CCc3ccc(cc3)S(=O)(=O)N)C(=O)/C=C/C(=O)[O-] |
| Molar mass | 514.12841 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94949 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.497548 |
| InChI | InChI=1/C24H24N3O8S/c1-2-35-18-5-3-4-17(14-18)27-22(29)15-20(24(27)32)26(21(28)10-11-23(30)31)13-12-16-6-8-19(9-7-16)36(25,33)34/h3-11,14,20H,2,12-13,15H2,1H3,(H2,25,33,34)/b11-10+/t20-/m0/s1/f/h25H2 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2082.07869 |
| Input SMILES | CCOc1cccc(c1)N1C(=O)C[C@@H](C1=O)N(C(=O)/C=C/C(=O)[O-])CCc1ccc(cc1)S(=O)(=O)N |
| Number of orbitals | 592 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C24H24N3O8S/c1-2-35-18-5-3-4-17(14-18)27-22(29)15-20(24(27)32)26(21(28)10-11-23(30)31)13-12-16-6-8-19(9-7-16)36(25,33)34/h3-11,14,20H,2,12-13,15H2,1H3,(H2,25,33,34)/b11-10+/t20-/m0/s1 |
| Total Energy | -2082.046175 |
| Entropy | 3.575113D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2082.045231 |
| Standard InChI Key | InChIKey=KACLCSXXFYBLOI-CFGKVWFZSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)N2C(=O)C[C@H](N(CC[C]3[CH][CH][C]([CH][CH]3)[S](N)(=O)=O)C(=O)\C=C\[C]([O])[O])C2=O |
| SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)N1C(=O)C[C@@H](C1=O)N(C(=O)/C=C/[C]([O])[O])CC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N |
| Gibbs energy | -2082.151823 |
| Thermal correction to Energy | 0.530063 |
| Thermal correction to Enthalpy | 0.531008 |
| Thermal correction to Gibbs energy | 0.424415 |
