| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](NC(=S)N1)c2ccc(c(c2)OC)O)C(=O)Nc3ccccc3OC |
| Molar mass | 399.12528 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89072 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.420607 |
| InChI | InChI=1/C20H22N3O4S/c1-11-17(19(25)22-13-6-4-5-7-15(13)26-2)18(23-20(28)21-11)12-8-9-14(24)16(10-12)27-3/h4-10,18,21,23-24,28H,1-3H3,(H,22,25)/t18-/m1/s1/f/h22H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1629.484373 |
| Input SMILES | COc1cc(ccc1O)[C@H]1NC(=S)NC(=C1C(=O)Nc1ccccc1OC)C |
| Number of orbitals | 466 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C20H22N3O4S/c1-11-17(19(25)22-13-6-4-5-7-15(13)26-2)18(23-20(28)21-11)12-8-9-14(24)16(10-12)27-3/h4-10,18,21,23-24,28H,1-3H3,(H,22,25)/t18-/m1/s1 |
| Total Energy | -1629.459345 |
| Entropy | 2.850746D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1629.458401 |
| Standard InChI Key | InChIKey=SGICTMUPYWWDFC-GOSISDBHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@H]2N[C](S)NC(=C2C(=O)N[C]3[CH][CH][CH][CH][C]3OC)C |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@H]1[NH][C](S)NC(=C1C(=O)N[C]1[CH][CH][CH][CH][C]1OC)C |
| Gibbs energy | -1629.543396 |
| Thermal correction to Energy | 0.445636 |
| Thermal correction to Enthalpy | 0.44658 |
| Thermal correction to Gibbs energy | 0.361585 |
