| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Oc1ccccc1C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OC3CCCCC3 |
| Molar mass | 461.19844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17835 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.568587 |
| InChI | InChI=1/C23H31N3O5S/c1-15(2)30-19-11-7-6-10-17(19)21(28)25-23(32)26-13-12-24-22(29)18(26)14-20(27)31-16-8-4-3-5-9-16/h6-7,10-11,15-16,18H,3-5,8-9,12-14H2,1-2H3,(H,24,29)(H,25,28,32)/t18-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1823.690955 |
| Input SMILES | O=C(C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OC(C)C)OC1CCCCC1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H31N3O5S/c1-15(2)30-19-11-7-6-10-17(19)21(28)25-23(32)26-13-12-24-22(29)18(26)14-20(27)31-16-8-4-3-5-9-16/h6-7,10-11,15-16,18H,3-5,8-9,12-14H2,1-2H3,(H,24,29)(H,25,28,32)/t18-/m0/s1 |
| Total Energy | -1823.661558 |
| Entropy | 3.204964D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1823.660614 |
| Standard InChI Key | InChIKey=SRKNXVYQDNPJQG-SFHVURJKSA-N |
| Final Isomeric SMILES | CC(C)O[C]1[CH][CH][CH][CH][C]1C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OC3CCCCC3 |
| SMILES | O=C(C[C@H]1[C](=O)[NH]CC[N]1[C](=S)NC(=O)[C]1[CH][CH][CH][CH][C]1OC(C)C)OC1CCCCC1 |
| Gibbs energy | -1823.75617 |
| Thermal correction to Energy | 0.597984 |
| Thermal correction to Enthalpy | 0.598928 |
| Thermal correction to Gibbs energy | 0.503373 |
