| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)OC)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@H]4[C@H](N3)c5ccccc5C(=O)[O-] |
| Molar mass | 505.14333 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81834 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.517158 |
| InChI | InChI=1/C27H25N2O6S/c1-34-16-10-12-24(25(14-16)35-2)29-36(32,33)17-11-13-23-22(15-17)18-8-5-9-19(18)26(28-23)20-6-3-4-7-21(20)27(30)31/h3-8,10-15,18-19,26,28-29H,9H2,1-2H3/t18-,19+,26-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1992.01283 |
| Input SMILES | COc1cc(OC)ccc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](N2)c1ccccc1C(=O)[O-] |
| Number of orbitals | 594 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C27H25N2O6S/c1-34-16-10-12-24(25(14-16)35-2)29-36(32,33)17-11-13-23-22(15-17)18-8-5-9-19(18)26(28-23)20-6-3-4-7-21(20)27(30)31/h3-8,10-15,18-19,26,28-29H,9H2,1-2H3/t18-,19+,26-/m0/s1 |
| Total Energy | -1991.983606 |
| Entropy | 3.118296D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1991.982662 |
| Standard InChI Key | InChIKey=ZLVSGODTMKJZFP-ANSQWYIGSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](N[S](=O)(=O)[C]2[CH][CH][C]3N[C@H]([C]4[CH][CH][CH][CH][C]4C([O])=O)[C@@H]5CC=C[C@@H]5[C]3[CH]2)[C]([CH]1)OC |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1NS(=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@H]1[C@H](N2)[C]1[CH][CH][CH][CH][C]1[C]([O])=O)OC |
| Gibbs energy | -1992.075634 |
| Thermal correction to Energy | 0.546381 |
| Thermal correction to Enthalpy | 0.547326 |
| Thermal correction to Gibbs energy | 0.454354 |
