| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CC(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCOc2ccccc2 |
| Molar mass | 421.16714 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66434 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.499326 |
| InChI | InChI=1/C20H27N3O5S/c1-14(2)12-17(24)22-20(29)23-9-8-21-19(26)16(23)13-18(25)28-11-10-27-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,21,26)(H,22,24,29)/t16-/m1/s1/f/h21-22H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1707.809199 |
| Input SMILES | CC(CC(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCOc1ccccc1)C |
| Number of orbitals | 493 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C20H27N3O5S/c1-14(2)12-17(24)22-20(29)23-9-8-21-19(26)16(23)13-18(25)28-11-10-27-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,21,26)(H,22,24,29)/t16-/m1/s1 |
| Total Energy | -1707.781716 |
| Entropy | 3.123126D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1707.780772 |
| Standard InChI Key | InChIKey=GQRFLZBAJOLGIM-MRXNPFEDSA-N |
| Final Isomeric SMILES | CC(C)CC(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCO[C]2[CH][CH][CH][CH][CH]2 |
| SMILES | CC(CC(=O)N[C]([N]1CC[NH][C](=O)[C@H]1CC(=O)OCCO[C]1[CH][CH][CH][CH][CH]1)=S)C |
| Gibbs energy | -1707.873888 |
| Thermal correction to Energy | 0.52681 |
| Thermal correction to Enthalpy | 0.527754 |
| Thermal correction to Gibbs energy | 0.434637 |
