| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)[N-]S(=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4)C |
| Molar mass | 397.13344 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.70921 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.41789 |
| InChI | InChI=1/C20H21N4O3S/c1-13-8-9-14(2)17(10-13)24-28(25,26)16-11-18(21-12-16)20-23-22-19(27-20)15-6-4-3-5-7-15/h3-10,12,19-20,22-23H,11H2,1-2H3/t19-,20-/m0/s1 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1608.951178 |
| Input SMILES | Cc1ccc(c(c1)[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1)C |
| Number of orbitals | 466 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C20H21N4O3S/c1-13-8-9-14(2)17(10-13)24-28(25,26)16-11-18(21-12-16)20-23-22-19(27-20)15-6-4-3-5-7-15/h3-10,12,19-20,22-23H,11H2,1-2H3/t19-,20-/m0/s1 |
| Total Energy | -1608.927481 |
| Entropy | 2.816435D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1608.926537 |
| Standard InChI Key | InChIKey=RMPMRJFXWFQCNV-PMACEKPBSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)[N][S]([O])([O])C2=CN=C(C2)[C@H]3NN[C@@H](O3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[C]1[CH][CH][C]([C]([CH]1)[N][S]([O])([O])C1=CN=C(C1)[C@H]1NN[C@@H](O1)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1609.010509 |
| Thermal correction to Energy | 0.441587 |
| Thermal correction to Enthalpy | 0.442531 |
| Thermal correction to Gibbs energy | 0.358559 |
