| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1[N-]S(=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4 |
| Molar mass | 399.1127 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.62975 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.39424 |
| InChI | InChI=1/C19H19N4O4S/c1-26-17-10-6-5-9-15(17)23-28(24,25)14-11-16(20-12-14)19-22-21-18(27-19)13-7-3-2-4-8-13/h2-10,12,18-19,21-22H,11H2,1H3/t18-,19-/m0/s1 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1644.77109 |
| Input SMILES | COc1ccccc1[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1 |
| Number of orbitals | 462 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C19H19N4O4S/c1-26-17-10-6-5-9-15(17)23-28(24,25)14-11-16(20-12-14)19-22-21-18(27-19)13-7-3-2-4-8-13/h2-10,12,18-19,21-22H,11H2,1H3/t18-,19-/m0/s1 |
| Total Energy | -1644.748239 |
| Entropy | 2.756867D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1644.747295 |
| Standard InChI Key | InChIKey=UKTVIZCAQHGYTO-OALUTQOASA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1[N][S]([O])([O])C2=CN=C(C2)[C@H]3NN[C@@H](O3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[N][S]([O])([O])C1=CN=C(C1)[C@H]1NN[C@@H](O1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1644.829491 |
| Thermal correction to Energy | 0.417092 |
| Thermal correction to Enthalpy | 0.418036 |
| Thermal correction to Gibbs energy | 0.335839 |
