| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C4c5ccccc5Oc6c4cccc6 |
| Molar mass | 496.14568 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12447 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.510298 |
| InChI | InChI=1/C29H25N2O4S/c32-29(28-23-10-2-5-13-26(23)35-27-14-6-3-11-24(27)28)30-21-15-17-22(18-16-21)36(33,34)31-19-7-9-20-8-1-4-12-25(20)31/h1-6,8,10-18,28H,7,9,19H2,(H,30,32)(H,33,34)/f/h30,33H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1917.469821 |
| Input SMILES | O=C(C1c2ccccc2Oc2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N1CCCc2c1cccc2 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C29H25N2O4S/c32-29(28-23-10-2-5-13-26(23)35-27-14-6-3-11-24(27)28)30-21-15-17-22(18-16-21)36(33,34)31-19-7-9-20-8-1-4-12-25(20)31/h1-6,8,10-18,28H,7,9,19H2,(H,30,32)(H,33,34) |
| Total Energy | -1917.442957 |
| Entropy | 3.035150D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1917.442013 |
| Standard InChI Key | InChIKey=RNANKJKBMUIEHP-UHFFFAOYSA-N |
| Final Isomeric SMILES | O[S](=O)(N1CCCc2ccccc12)c3ccc(NC(=O)C4c5ccccc5Oc6ccccc46)cc3 |
| SMILES | O=C(C1c2ccccc2Oc2c1cccc2)Nc1ccc(cc1)[S@](=O)(N1CCCc2c1cccc2)O |
| Gibbs energy | -1917.532506 |
| Thermal correction to Energy | 0.537162 |
| Thermal correction to Enthalpy | 0.538106 |
| Thermal correction to Gibbs energy | 0.447614 |
