| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=O)Nc2cc(ccc2S1)S(=O)(=O)NC3CC[NH+](CC3)Cc4ccccc4 |
| Molar mass | 432.14156 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48147 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.490782 |
| InChI | InChI=1/C21H26N3O3S2/c1-15-21(25)22-19-13-18(7-8-20(19)28-15)29(26,27)23-17-9-11-24(12-10-17)14-16-5-3-2-4-6-16/h2-8,13,15,17,23-24H,9-12,14H2,1H3,(H,22,25)/t15-/m0/s1/f/h22H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1992.597025 |
| Input SMILES | O=C1Nc2cc(ccc2S[C@H]1C)S(=O)(=O)NC1CC[NH+](CC1)Cc1ccccc1 |
| Number of orbitals | 495 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C21H26N3O3S2/c1-15-21(25)22-19-13-18(7-8-20(19)28-15)29(26,27)23-17-9-11-24(12-10-17)14-16-5-3-2-4-6-16/h2-8,13,15,17,23-24H,9-12,14H2,1H3,(H,22,25)/t15-/m0/s1 |
| Total Energy | -1992.572213 |
| Entropy | 2.850679D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1992.571269 |
| Standard InChI Key | InChIKey=XJCJTKJFCBCALX-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C@@H]1S[C]2[CH][CH][C]([CH][C]2NC1=O)[S](=O)(=O)NC3CC[NH](CC3)C[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C1N[C]2[CH][C]([CH][CH][C]2S[C@H]1C)S(=O)(=O)NC1CC[NH](CC1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1992.656262 |
| Thermal correction to Energy | 0.515594 |
| Thermal correction to Enthalpy | 0.516538 |
| Thermal correction to Gibbs energy | 0.431545 |
