| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2cccc3c2c(c1)N(S3(=O)=O)CC(=O)Oc4ccc5c(c4)OCO5 |
| Molar mass | 383.04636 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01453 |
| Number of basis functions | 435 |
| Zero Point Vibrational Energy | 0.31546 |
| InChI | InChI=1/C19H13NO6S/c21-18(26-13-7-8-15-16(9-13)25-11-24-15)10-20-14-5-1-3-12-4-2-6-17(19(12)14)27(20,22)23/h1-9H,10-11H2 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1627.800113 |
| Input SMILES | O=C(CN1c2cccc3c2c(S1(=O)=O)ccc3)Oc1ccc2c(c1)OCO2 |
| Number of orbitals | 435 |
| Number of virtual orbitals | 336 |
| Standard InChI | InChI=1S/C19H13NO6S/c21-18(26-13-7-8-15-16(9-13)25-11-24-15)10-20-14-5-1-3-12-4-2-6-17(19(12)14)27(20,22)23/h1-9H,10-11H2 |
| Total Energy | -1627.780252 |
| Entropy | 2.499178D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1627.779308 |
| Standard InChI Key | InChIKey=DUHKEJJJYRJSAK-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CN1[C]2[CH]C=C[C]3[CH][CH][CH][C]([C]23)[S]1(=O)=O)O[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | O=C(CN1[C]2[CH][CH]=[CH][C]3[C]2[C]([CH][CH][CH]3)S1(=O)=O)O[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1627.853821 |
| Thermal correction to Energy | 0.33532 |
| Thermal correction to Enthalpy | 0.336264 |
| Thermal correction to Gibbs energy | 0.261751 |
