| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)c2ccc(c(c2o1)CN3CC[NH+](CC3)[C@H]4CCS(=O)(=O)C4)O)c5ccccc5 |
| Molar mass | 469.17972 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75929 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.555005 |
| InChI | InChI=1/C25H29N2O5S/c1-17-23(18-5-3-2-4-6-18)24(29)20-7-8-22(28)21(25(20)32-17)15-26-10-12-27(13-11-26)19-9-14-33(30,31)16-19/h2-8,19,27-28H,9-16H2,1H3/t19-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1843.469023 |
| Input SMILES | Oc1ccc2c(c1CN1CC[NH+](CC1)[C@H]1CCS(=O)(=O)C1)oc(c(c2=O)c1ccccc1)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C25H29N2O5S/c1-17-23(18-5-3-2-4-6-18)24(29)20-7-8-22(28)21(25(20)32-17)15-26-10-12-27(13-11-26)19-9-14-33(30,31)16-19/h2-8,19,27-28H,9-16H2,1H3/t19-/m0/s1 |
| Total Energy | -1843.441464 |
| Entropy | 3.039443D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1843.44052 |
| Standard InChI Key | InChIKey=PLWMIDZDQJGLSZ-IBGZPJMESA-N |
| Final Isomeric SMILES | CC1=C([C]2[CH][CH][CH][CH][CH]2)C(=O)[C]3[CH][CH][C](O)[C](CN4CC[NH](CC4)[C@H]5CC[S]([O])(=O)C5)[C]3O1 |
| SMILES | CC1=C([C]2[CH][CH][CH][CH][CH]2)C(=O)[C]2[C]([C]([C]([CH][CH]2)O)CN2CC[N@H](CC2)[C@H]2CC[S@](=O)([O])C2)O1 |
| Gibbs energy | -1843.531141 |
| Thermal correction to Energy | 0.582564 |
| Thermal correction to Enthalpy | 0.583508 |
| Thermal correction to Gibbs energy | 0.492887 |
