| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)S(=O)(=O)N2CCC3(CC2)C(=[NH+]CCN3)NCc4ccc(cc4)Cl |
| Molar mass | 475.19345 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.32746 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.58321 |
| InChI | InChI=1/C24H32ClN4O2S/c1-18(2)20-5-9-22(10-6-20)32(30,31)29-15-11-24(12-16-29)23(26-13-14-28-24)27-17-19-3-7-21(25)8-4-19/h3-10,18,26-28H,11-17H2,1-2H3 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2151.149131 |
| Input SMILES | Clc1ccc(cc1)CNC1=[NH+]CCNC21CCN(CC2)S(=O)(=O)c1ccc(cc1)C(C)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H32ClN4O2S/c1-18(2)20-5-9-22(10-6-20)32(30,31)29-15-11-24(12-16-29)23(26-13-14-28-24)27-17-19-3-7-21(25)8-4-19/h3-10,18,26-28H,11-17H2,1-2H3 |
| Total Energy | -2151.120721 |
| Entropy | 3.136508D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2151.119777 |
| Standard InChI Key | InChIKey=BVGCULJNHZJOFM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N2CCC3(CC2)NCCN[C]3NC[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)C[NH][C]1[NH]CCN[C@@]21CCN(CC2)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -2151.213292 |
| Thermal correction to Energy | 0.611619 |
| Thermal correction to Enthalpy | 0.612563 |
| Thermal correction to Gibbs energy | 0.519049 |
