| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1cccc(c1)C(=O)/N=c\2/n(c3c(cccc3s2)OCC)CCC(=O)OCC |
| Molar mass | 482.28144 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.25837 |
| Number of basis functions | 583 |
| Zero Point Vibrational Energy | 0.708116 |
| InChI | InChI=1/C25H42N2O5S/c1-4-7-16-32-19-11-8-10-18(17-19)24(29)26-25-27(15-14-22(28)31-6-3)23-20(30-5-2)12-9-13-21(23)33-25/h18-21,23H,4-17H2,1-3H3/t18-,19-,20+,21+,23+/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1851.222785 |
| Input SMILES | CCCCOc1cccc(c1)C(=O)/N=c/1\sc2c(n1CCC(=O)OCC)c(OCC)ccc2 |
| Number of orbitals | 583 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C25H42N2O5S/c1-4-7-16-32-19-11-8-10-18(17-19)24(29)26-25-27(15-14-22(28)31-6-3)23-20(30-5-2)12-9-13-21(23)33-25/h18-21,23H,4-17H2,1-3H3/t18-,19-,20+,21+,23+/m0/s1 |
| Total Energy | -1851.188701 |
| Entropy | 3.642797D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1851.187757 |
| Standard InChI Key | InChIKey=RFFGXSTYHOBXPH-IUHILOBXSA-N |
| Final Isomeric SMILES | CCCCO[C@H]1CCC[C@@H](C1)C(=O)[N][C]2S[C@@H]3CCC[C@@H](OCC)[C@H]3N2CCC(=O)OCC |
| SMILES | CCCCO[C@H]1CCC[C@@H](C1)C(=O)[N][C]1[N](CCC(=O)OCC)[C@H]2[C@H](S1)CCC[C@H]2OCC |
| Gibbs energy | -1851.296367 |
| Thermal correction to Energy | 0.7422 |
| Thermal correction to Enthalpy | 0.743144 |
| Thermal correction to Gibbs energy | 0.634535 |
