| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)c1ccc(cc1)CN([C@@H]2CCS(=O)(=O)C2)C(=O)c3c(cnc(n3)S(=O)(=O)C)Cl |
| Molar mass | 515.11897 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.54515 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.528553 |
| InChI | InChI=1/C21H28ClN4O5S2/c1-4-25(5-2)16-8-6-15(7-9-16)13-26(17-10-11-33(30,31)14-17)20(27)19-18(22)12-23-21(24-19)32(3,28)29/h6-9,12,17,25H,4-5,10-11,13-14H2,1-3H3/t17-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2657.253431 |
| Input SMILES | CC[NH+](c1ccc(cc1)CN(C(=O)c1nc(ncc1Cl)S(=O)(=O)C)[C@@H]1CCS(=O)(=O)C1)CC |
| Number of orbitals | 563 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C21H28ClN4O5S2/c1-4-25(5-2)16-8-6-15(7-9-16)13-26(17-10-11-33(30,31)14-17)20(27)19-18(22)12-23-21(24-19)32(3,28)29/h6-9,12,17,25H,4-5,10-11,13-14H2,1-3H3/t17-/m1/s1 |
| Total Energy | -2657.222647 |
| Entropy | 3.267416D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2657.221703 |
| Standard InChI Key | InChIKey=ZYHNDOUINJAOIO-QGZVFWFLSA-N |
| Final Isomeric SMILES | CC[NH](CC)[C]1[CH][CH][C]([CH][CH]1)CN([C@@H]2CC[S]([O])(=O)C2)C(=O)[C]3[N][C]([N][CH][C]3Cl)[S](C)([O])=O |
| SMILES | CC[NH]([C]1[CH][CH][C]([CH][CH]1)CN(C(=O)[C]1[N][C]([N][CH][C]1Cl)[S@]([O])(=O)C)[C@@H]1CC[S@@](=O)([O])C1)CC |
| Gibbs energy | -2657.319121 |
| Thermal correction to Energy | 0.559337 |
| Thermal correction to Enthalpy | 0.560281 |
| Thermal correction to Gibbs energy | 0.462862 |
