| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1)OC)C(=O)NNC(=S)Nc2cc(c(cc2OC)Cl)OC |
| Molar mass | 425.08122 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.21317 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.40148 |
| InChI | InChI=1/C18H21ClN3O5S/c1-24-11-5-10(6-12(7-11)25-2)17(23)21-22-18(28)20-14-9-15(26-3)13(19)8-16(14)27-4/h5-9,20,22,28H,1-4H3,(H,21,23)/f/h21H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -2087.459134 |
| Input SMILES | COc1cc(OC)cc(c1)C(=O)NNC(=S)Nc1cc(OC)c(cc1OC)Cl |
| Number of orbitals | 468 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C18H21ClN3O5S/c1-24-11-5-10(6-12(7-11)25-2)17(23)21-22-18(28)20-14-9-15(26-3)13(19)8-16(14)27-4/h5-9,20,22,28H,1-4H3,(H,21,23) |
| Total Energy | -2087.432354 |
| Entropy | 3.057689D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2087.43141 |
| Standard InChI Key | InChIKey=NKPDHHBEHGWPMY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C]([CH]1)C(=O)NN[C](S)N[C]2[CH][C](OC)[C](Cl)[CH][C]2OC)OC |
| SMILES | CO[C]1[CH][C]([CH][C]([CH]1)C(=O)NN[C]([NH][C]1[CH][C]([C]([CH][C]1OC)Cl)OC)S)OC |
| Gibbs energy | -2087.522575 |
| Thermal correction to Energy | 0.42826 |
| Thermal correction to Enthalpy | 0.429204 |
| Thermal correction to Gibbs energy | 0.338039 |
