| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CCCOC(=O)CCC(=O)NC(=S)NNC(=O)C(c2ccccc2)c3ccccc3 |
| Molar mass | 503.18788 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64638 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.566971 |
| InChI | InChI=1/C28H29N3O4S/c32-24(18-19-25(33)35-20-10-13-21-11-4-1-5-12-21)29-28(36)31-30-27(34)26(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,11-12,14-17,26H,10,13,18-20H2,(H,30,34)(H2,29,31,32,36)/f/h29-31H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1936.980692 |
| Input SMILES | O=C(CCC(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1)OCCCc1ccccc1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C28H29N3O4S/c32-24(18-19-25(33)35-20-10-13-21-11-4-1-5-12-21)29-28(36)31-30-27(34)26(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,11-12,14-17,26H,10,13,18-20H2,(H,30,34)(H2,29,31,32,36) |
| Total Energy | -1936.948322 |
| Entropy | 3.626329D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1936.947377 |
| Standard InChI Key | InChIKey=BGSASNOWDCCKRZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)C(c2ccccc2)c3ccccc3 |
| SMILES | O=C(CCC(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1)OCCCc1ccccc1 |
| Gibbs energy | -1937.055496 |
| Thermal correction to Energy | 0.599341 |
| Thermal correction to Enthalpy | 0.600285 |
| Thermal correction to Gibbs energy | 0.492167 |
