| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c2ccccc2OCCOc3ccccc3 |
| Molar mass | 513.19336 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.18569 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.591418 |
| InChI | InChI=1/C26H32N3O6S/c1-18(2)17-35-23(30)16-21-25(32)27-12-13-29(21)26(36)28-24(31)20-10-6-7-11-22(20)34-15-14-33-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3,(H,27,32)(H2,28,31,36)/t21-/m0/s1/f/h27-28,36H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2012.111163 |
| Input SMILES | CC(COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OCCOc1ccccc1)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C26H32N3O6S/c1-18(2)17-35-23(30)16-21-25(32)27-12-13-29(21)26(36)28-24(31)20-10-6-7-11-22(20)34-15-14-33-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3,(H,27,32)(H2,28,31,36)/t21-/m0/s1 |
| Total Energy | -2012.078394 |
| Entropy | 3.452826D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2012.07745 |
| Standard InChI Key | InChIKey=IMUCUYLOJDJPNV-NRFANRHFSA-N |
| Final Isomeric SMILES | CC(C)COC(=O)C[C@@H]1N(CCNC1=O)[C](S)NC(=O)[C]2[CH][CH][CH][CH][C]2OCCO[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CC(COC(=O)C[C@H]1[C](=O)[NH]CC[N]1[C](S)NC(=O)[C]1[CH][CH][CH][CH][C]1OCCO[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -2012.180396 |
| Thermal correction to Energy | 0.624188 |
| Thermal correction to Enthalpy | 0.625132 |
| Thermal correction to Gibbs energy | 0.522185 |
