| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N2CCN(CC2)C(=O)C3CCN(CC3)S(=O)(=O)[C@H]4C=C[C@H](O4)[C@@H]5C=CN=N5 |
| Molar mass | 471.19403 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16937 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.553241 |
| InChI | InChI=1/C23H29N5O4S/c29-23(27-16-14-26(15-17-27)19-4-2-1-3-5-19)18-9-12-28(13-10-18)33(30,31)22-7-6-21(32-22)20-8-11-24-25-20/h1-8,11,18,20-22H,9-10,12-17H2/t20-,21-,22-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1856.336645 |
| Input SMILES | O=C(N1CCN(CC1)c1ccccc1)C1CCN(CC1)S(=O)(=O)[C@H]1C=C[C@H](O1)[C@H]1N=NC=C1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C23H29N5O4S/c29-23(27-16-14-26(15-17-27)19-4-2-1-3-5-19)18-9-12-28(13-10-18)33(30,31)22-7-6-21(32-22)20-8-11-24-25-20/h1-8,11,18,20-22H,9-10,12-17H2/t20-,21-,22-/m0/s1 |
| Total Energy | -1856.309374 |
| Entropy | 3.088009D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1856.30843 |
| Standard InChI Key | InChIKey=LUPDSMMRDHDZBX-FKBYEOEOSA-N |
| Final Isomeric SMILES | [O][S](=O)([C@@H]1O[C@@H](C=C1)[C@@H]2C=CN=N2)N3CC[C@H](CC3)C(=O)N4CCN(CC4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(N1CC[N@](CC1)[C]1[CH][CH][CH][CH][CH]1)[C@@H]1CCN(CC1)[S@@]([O])(=O)[C@H]1C=C[C@H](O1)[C@H]1N=NC=C1 |
| Gibbs energy | -1856.400499 |
| Thermal correction to Energy | 0.580512 |
| Thermal correction to Enthalpy | 0.581456 |
| Thermal correction to Gibbs energy | 0.489387 |
