| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccccc1[C@@H]2C(=C(C(=O)N2CCCOC)[O-])C(=O)c3c(nc(s3)C)C |
| Molar mass | 457.17972 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05344 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.534595 |
| InChI | InChI=1/C24H29N2O5S/c1-5-6-14-31-18-11-8-7-10-17(18)20-19(21(27)23-15(2)25-16(3)32-23)22(28)24(29)26(20)12-9-13-30-4/h7-8,10-11,20H,5-6,9,12-14H2,1-4H3/t20-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1805.9264 |
| Input SMILES | CCCCOc1ccccc1[C@H]1N(CCCOC)C(=O)C(=C1C(=O)c1sc(nc1C)C)[O-] |
| Number of orbitals | 542 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H29N2O5S/c1-5-6-14-31-18-11-8-7-10-17(18)20-19(21(27)23-15(2)25-16(3)32-23)22(28)24(29)26(20)12-9-13-30-4/h7-8,10-11,20H,5-6,9,12-14H2,1-4H3/t20-/m1/s1 |
| Total Energy | -1805.894391 |
| Entropy | 3.442596D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1805.893447 |
| Standard InChI Key | InChIKey=BVHQCNAUCBIQAX-HXUWFJFHSA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][CH][CH][C]1[C@@H]2[C](C(=O)C(=O)N2CCCOC)C(=O)c3sc(C)nc3C |
| SMILES | CCCCO[C]1[CH][CH][CH][CH][C]1[C@H]1N(CCCOC)C(=O)[C]([C]1[C](=O)C1=C(C)N=[C](S1)C)=O |
| Gibbs energy | -1805.996088 |
| Thermal correction to Energy | 0.566604 |
| Thermal correction to Enthalpy | 0.567549 |
| Thermal correction to Gibbs energy | 0.464907 |
