| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCS(=O)(=O)c1ncc(c(n1)Cl)C(=O)NC[C@@H](c2ccc(cc2)CC)[NH+]3CCCC3 |
| Molar mass | 479.18837 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55005 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.578523 |
| InChI | InChI=1/C23H32ClN4O3S/c1-3-5-14-32(30,31)23-26-15-19(21(24)27-23)22(29)25-16-20(28-12-6-7-13-28)18-10-8-17(4-2)9-11-18/h8-11,15,20,28H,3-7,12-14,16H2,1-2H3,(H,25,29)/t20-/m0/s1/f/h25H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2188.139414 |
| Input SMILES | CCCCS(=O)(=O)c1ncc(c(n1)Cl)C(=O)NC[C@@H](c1ccc(cc1)CC)[NH+]1CCCC1 |
| Number of orbitals | 552 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C23H32ClN4O3S/c1-3-5-14-32(30,31)23-26-15-19(21(24)27-23)22(29)25-16-20(28-12-6-7-13-28)18-10-8-17(4-2)9-11-18/h8-11,15,20,28H,3-7,12-14,16H2,1-2H3,(H,25,29)/t20-/m0/s1 |
| Total Energy | -2188.108463 |
| Entropy | 3.407714D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2188.107518 |
| Standard InChI Key | InChIKey=VJSCYDGLKKSODZ-FQEVSTJZSA-N |
| Final Isomeric SMILES | CCCC[S](=O)(=O)[C]1[N][CH][C]([C](Cl)[N]1)C(=O)NC[C@@H]([C]2[CH][CH][C]([CH][CH]2)CC)[NH]3CCCC3 |
| SMILES | CCCCS(=O)(=O)[C]1[N][CH][C]([C]([N]1)[Cl])C(=O)NC[C@@H]([C]1[CH][CH][C]([CH][CH]1)CC)[NH]1CCCC1 |
| Gibbs energy | -2188.209119 |
| Thermal correction to Energy | 0.609475 |
| Thermal correction to Enthalpy | 0.610419 |
| Thermal correction to Gibbs energy | 0.508819 |
