| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2C(=C(C(=O)N2CC[NH+](C)C)[O-])C(=O)c3ccc(cc3)S(=O)(=O)N(C)C |
| Molar mass | 471.18279 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.57751 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.546496 |
| InChI | InChI=1/C24H29N3O5S/c1-16-6-8-17(9-7-16)21-20(23(29)24(30)27(21)15-14-25(2)3)22(28)18-10-12-19(13-11-18)33(31,32)26(4)5/h6-13,21,25H,14-15H2,1-5H3/t21-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1860.189078 |
| Input SMILES | C[NH+](CCN1[C@@H](c2ccc(cc2)C)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)S(=O)(=O)N(C)C)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C24H29N3O5S/c1-16-6-8-17(9-7-16)21-20(23(29)24(30)27(21)15-14-25(2)3)22(28)18-10-12-19(13-11-18)33(31,32)26(4)5/h6-13,21,25H,14-15H2,1-5H3/t21-/m0/s1 |
| Total Energy | -1860.157985 |
| Entropy | 3.317558D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1860.157041 |
| Standard InChI Key | InChIKey=NUUPGLSAJLUQGQ-NRFANRHFSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C](C(=O)[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N(C)C)C(=O)C(=O)N2CC[NH](C)C |
| SMILES | C[NH](CCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)S(=O)(=O)N(C)C)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)C)=O)C |
| Gibbs energy | -1860.255954 |
| Thermal correction to Energy | 0.577589 |
| Thermal correction to Enthalpy | 0.578533 |
| Thermal correction to Gibbs energy | 0.47962 |
