| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)c1ccc(cc1)OC[C@@H](CSc2nnc(n2c3ccccc3)Cc4cccs4)O |
| Molar mass | 465.11809 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.51713 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.463089 |
| InChI | InChI=1/C24H23N3O3S2/c1-17(28)18-9-11-21(12-10-18)30-15-20(29)16-32-24-26-25-23(14-22-8-5-13-31-22)27(24)19-6-3-2-4-7-19/h2-13,20,29H,14-16H2,1H3/t20-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2104.681967 |
| Input SMILES | O[C@@H](COc1ccc(cc1)C(=O)C)CSc1nnc(n1c1ccccc1)Cc1cccs1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C24H23N3O3S2/c1-17(28)18-9-11-21(12-10-18)30-15-20(29)16-32-24-26-25-23(14-22-8-5-13-31-22)27(24)19-6-3-2-4-7-19/h2-13,20,29H,14-16H2,1H3/t20-/m0/s1 |
| Total Energy | -2104.653666 |
| Entropy | 3.239108D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2104.652722 |
| Standard InChI Key | InChIKey=YLOUVNVFSWSXIT-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC(=O)[C]1[CH][CH][C]([CH][CH]1)OC[C@H](O)CS[C]2[N]N=C(Cc3sccc3)N2[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O[C@@H](CO[C]1[CH][CH][C]([CH][CH]1)C(=O)C)CS[C]1[N][N]=C(N1[C]1[CH][CH][CH][CH][CH]1)CC1=[CH][CH]=CS1 |
| Gibbs energy | -2104.749296 |
| Thermal correction to Energy | 0.49139 |
| Thermal correction to Enthalpy | 0.492335 |
| Thermal correction to Gibbs energy | 0.39576 |
