| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)C(=O)Nc2ccc(cc2)NC(=S)NC(=O)c3ccc(c(c3)OC)OC |
| Molar mass | 449.14093 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70324 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.466662 |
| InChI | InChI=1/C24H23N3O4S/c1-15-5-4-6-16(13-15)22(28)25-18-8-10-19(11-9-18)26-24(32)27-23(29)17-7-12-20(30-2)21(14-17)31-3/h4-14H,1-3H3,(H,25,28)(H2,26,27,29,32)/f/h25-27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1782.086478 |
| Input SMILES | COc1cc(ccc1OC)C(=O)NC(=S)Nc1ccc(cc1)NC(=O)c1cccc(c1)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C24H23N3O4S/c1-15-5-4-6-16(13-15)22(28)25-18-8-10-19(11-9-18)26-24(32)27-23(29)17-7-12-20(30-2)21(14-17)31-3/h4-14H,1-3H3,(H,25,28)(H2,26,27,29,32) |
| Total Energy | -1782.05765 |
| Entropy | 3.253664D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1782.056705 |
| Standard InChI Key | InChIKey=HDENGTSMODNKLK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)C(=O)NC(=S)N[C]2[CH][CH][C]([CH][CH]2)NC(=O)[C]3[CH][CH][CH][C](C)[CH]3 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)C(=O)NC(=S)N[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -1782.153713 |
| Thermal correction to Energy | 0.49549 |
| Thermal correction to Enthalpy | 0.496435 |
| Thermal correction to Gibbs energy | 0.399427 |
