| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2)[NH+]3CCN(CC3)c4ccccc4O |
| Molar mass | 459.2066 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85263 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.574163 |
| InChI | InChI=1/C23H31N4O4S/c1-18(25-14-16-26(17-15-25)21-6-2-3-7-22(21)28)23(29)24-19-8-10-20(11-9-19)32(30,31)27-12-4-5-13-27/h2-3,6-11,18,25,28H,4-5,12-17H2,1H3,(H,24,29)/t18-/m1/s1/f/h24H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1802.931114 |
| Input SMILES | O=C([C@H]([NH+]1CCN(CC1)c1ccccc1O)C)Nc1ccc(cc1)S(=O)(=O)N1CCCC1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C23H31N4O4S/c1-18(25-14-16-26(17-15-25)21-6-2-3-7-22(21)28)23(29)24-19-8-10-20(11-9-19)32(30,31)27-12-4-5-13-27/h2-3,6-11,18,25,28H,4-5,12-17H2,1H3,(H,24,29)/t18-/m1/s1 |
| Total Energy | -1802.903136 |
| Entropy | 3.138588D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1802.902192 |
| Standard InChI Key | InChIKey=RPUNLQHEPLXXQE-GOSISDBHSA-N |
| Final Isomeric SMILES | C[C@@H]([NH]1CCN(CC1)[C]2[CH][CH][CH][CH][C]2O)C(=O)N[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4CCCC4 |
| SMILES | O=[C]([NH][C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCC1)[C@H]([NH]1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1O)C |
| Gibbs energy | -1802.995769 |
| Thermal correction to Energy | 0.60214 |
| Thermal correction to Enthalpy | 0.603084 |
| Thermal correction to Gibbs energy | 0.509508 |
