| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1)N(CC(=O)Nc2ccccc2C(=O)N3CCCCC3)S(=O)(=O)C |
| Molar mass | 473.19844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47522 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.572193 |
| InChI | InChI=1/C24H31N3O5S/c1-3-17-32-20-13-11-19(12-14-20)27(33(2,30)31)18-23(28)25-22-10-6-5-9-21(22)24(29)26-15-7-4-8-16-26/h5-6,9-14H,3-4,7-8,15-18H2,1-2H3,(H,25,28)/f/h25H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1861.452077 |
| Input SMILES | CCCOc1ccc(cc1)N(S(=O)(=O)C)CC(=O)Nc1ccccc1C(=O)N1CCCCC1 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C24H31N3O5S/c1-3-17-32-20-13-11-19(12-14-20)27(33(2,30)31)18-23(28)25-22-10-6-5-9-21(22)24(29)26-15-7-4-8-16-26/h5-6,9-14H,3-4,7-8,15-18H2,1-2H3,(H,25,28) |
| Total Energy | -1861.421912 |
| Entropy | 3.296663D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1861.420967 |
| Standard InChI Key | InChIKey=LRJSVKGMJMZNFF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)N(CC(=O)N[C]2[CH][CH][CH][CH][C]2C(=O)N3CCCCC3)[S](C)(=O)=O |
| SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)N(S(=O)(=O)C)CC(=O)N[C]1[CH][CH][CH][CH][C]1C(=O)N1CCCCC1 |
| Gibbs energy | -1861.519257 |
| Thermal correction to Energy | 0.602358 |
| Thermal correction to Enthalpy | 0.603302 |
| Thermal correction to Gibbs energy | 0.505013 |
