| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)[C@@H](CNC(=O)c1c2c(n(n1)[C@@H]3CCS(=O)(=O)C3)CCCC2)c4ccccc4 |
| Molar mass | 459.24299 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.17128 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.624528 |
| InChI | InChI=1/C24H35N4O3S/c1-3-27(4-2)22(18-10-6-5-7-11-18)16-25-24(29)23-20-12-8-9-13-21(20)28(26-23)19-14-15-32(30,31)17-19/h5-7,10-11,19,22,27H,3-4,8-9,12-17H2,1-2H3,(H,25,29)/t19-,22+/m1/s1/f/h25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1768.248794 |
| Input SMILES | CC[NH+]([C@H](c1ccccc1)CNC(=O)c1nn(c2c1CCCC2)[C@@H]1CCS(=O)(=O)C1)CC |
| Number of orbitals | 554 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H35N4O3S/c1-3-27(4-2)22(18-10-6-5-7-11-18)16-25-24(29)23-20-12-8-9-13-21(20)28(26-23)19-14-15-32(30,31)17-19/h5-7,10-11,19,22,27H,3-4,8-9,12-17H2,1-2H3,(H,25,29)/t19-,22+/m1/s1 |
| Total Energy | -1768.219831 |
| Entropy | 3.080362D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1768.218887 |
| Standard InChI Key | InChIKey=XHRJGYYMLWRWLG-KNQAVFIVSA-N |
| Final Isomeric SMILES | CC[NH](CC)[C@@H](CNC(=O)[C]1[N]N([C]2CCCC[C]12)[C@@H]3CC[S]([O])(=O)C3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CC[NH]([C@H]([C]1[CH][CH][CH][CH][CH]1)CNC(=O)[C]1[N][N@]([C]2[C]1CCCC2)[C@@H]1CC[S@](=O)([O])C1)CC |
| Gibbs energy | -1768.310728 |
| Thermal correction to Energy | 0.653492 |
| Thermal correction to Enthalpy | 0.654436 |
| Thermal correction to Gibbs energy | 0.562595 |
