| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCN(c2ccccc2S1)C(=O)CSc3ccc(cn3)S(=O)(=O)N4CC[NH+](CC4)C |
| Molar mass | 493.14018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33779 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.540608 |
| InChI | InChI=1/C22H29N4O3S3/c1-17-9-10-26(19-5-3-4-6-20(19)31-17)22(27)16-30-21-8-7-18(15-23-21)32(28,29)25-13-11-24(2)12-14-25/h3-8,15,17,24H,9-14,16H2,1-2H3/t17-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2484.087407 |
| Input SMILES | C[C@H]1CCN(c2c(S1)cccc2)C(=O)CSc1ccc(cn1)S(=O)(=O)N1CC[NH+](CC1)C |
| Number of orbitals | 550 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C22H29N4O3S3/c1-17-9-10-26(19-5-3-4-6-20(19)31-17)22(27)16-30-21-8-7-18(15-23-21)32(28,29)25-13-11-24(2)12-14-25/h3-8,15,17,24H,9-14,16H2,1-2H3/t17-/m0/s1 |
| Total Energy | -2484.0588 |
| Entropy | 3.132484D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2484.057856 |
| Standard InChI Key | InChIKey=QGAMFLMXFOZGER-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C@H]1CCN([C]2[CH][CH][CH][CH][C]2S1)C(=O)CS[C]3[CH][CH][C]([CH][N]3)[S](=O)(=O)N4CC[NH](C)CC4 |
| SMILES | C[NH]1CCN(CC1)S(=O)(=O)[C]1[CH][CH][C]([N][CH]1)SCC(=O)N1CC[C@@H](S[C]2[C]1[CH][CH][CH][CH]2)C |
| Gibbs energy | -2484.151251 |
| Thermal correction to Energy | 0.569215 |
| Thermal correction to Enthalpy | 0.57016 |
| Thermal correction to Gibbs energy | 0.476764 |
