| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=N\NC(=S)N)/C[C@H](c1ccccc1)c2c(c3ccccc3oc2=O)O |
| Molar mass | 381.11471 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84173 |
| Number of basis functions | 447 |
| Zero Point Vibrational Energy | 0.389386 |
| InChI | InChI=1/C20H20N3O3S/c1-12(22-23-20(21)27)11-15(13-7-3-2-4-8-13)17-18(24)14-9-5-6-10-16(14)26-19(17)25/h2-10,15,23-24,27H,11,21H2,1H3/b22-12+/t15-/m1/s1 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1553.481108 |
| Input SMILES | NC(=S)N/N=C(/C[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1)\C |
| Number of orbitals | 447 |
| Number of virtual orbitals | 347 |
| Standard InChI | InChI=1S/C20H20N3O3S/c1-12(22-23-20(21)27)11-15(13-7-3-2-4-8-13)17-18(24)14-9-5-6-10-16(14)26-19(17)25/h2-10,15,23-24,27H,11,21H2,1H3/b22-12+/t15-/m1/s1 |
| Total Energy | -1553.457825 |
| Entropy | 2.702566D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1553.456881 |
| Standard InChI Key | InChIKey=HKYJAVUHNFBVGH-HJGVYBFFSA-N |
| Final Isomeric SMILES | C\C(C[C@H]([C]1[CH][CH][CH][CH][CH]1)C2=C(O)[C]3[CH][CH][CH][CH][C]3OC2=O)=N/N[C](N)S |
| SMILES | C/C(=N\[NH][C](S)[NH2])/C[C@@H](C1=C(O)[C]2[C]([CH][CH][CH][CH]2)OC1=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1553.537458 |
| Thermal correction to Energy | 0.412669 |
| Thermal correction to Enthalpy | 0.413613 |
| Thermal correction to Gibbs energy | 0.333037 |
