| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c2c(n1S(=O)(=O)c3ccccc3)-c4c(c(=O)cc[nH]4)C(=O)CC2)c5ccccc5O |
| Molar mass | 460.10929 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68147 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.438434 |
| InChI | InChI=1/C25H20N2O5S/c1-15-22(17-9-5-6-10-19(17)28)18-11-12-20(29)23-21(30)13-14-26-24(23)25(18)27(15)33(31,32)16-7-3-2-4-8-16/h2-10,13-14,28H,11-12H2,1H3,(H,26,30)/f/h26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1838.548633 |
| Input SMILES | Oc1ccccc1c1c2CCC(=O)c3c(-c2n(c1C)S(=O)(=O)c1ccccc1)[nH]ccc3=O |
| Number of orbitals | 539 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C25H20N2O5S/c1-15-22(17-9-5-6-10-19(17)28)18-11-12-20(29)23-21(30)13-14-26-24(23)25(18)27(15)33(31,32)16-7-3-2-4-8-16/h2-10,13-14,28H,11-12H2,1H3,(H,26,30) |
| Total Energy | -1838.522696 |
| Entropy | 2.853597D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1838.521752 |
| Standard InChI Key | InChIKey=RCEOJWGXCPPMRI-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cc1n(c2c(CCC(=O)C3=C2NC=CC3=O)c1[C]4[CH][CH][CH][CH][C]4O)[S](=O)(=O)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C1CC[C]2=C(C3=C1[C](=O)[CH]=CN3)N(C(=[C]2[C]1[CH][CH][CH][CH][C]1O)C)S(=O)(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1838.606832 |
| Thermal correction to Energy | 0.464371 |
| Thermal correction to Enthalpy | 0.465315 |
| Thermal correction to Gibbs energy | 0.380235 |
