| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1NC(=O)c\2cc3ccccc3o/c2=[NH+]\c4ccc(cc4)S(=O)(=O)N |
| Molar mass | 470.26887 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.13673 |
| Number of basis functions | 564 |
| Zero Point Vibrational Energy | 0.685666 |
| InChI | InChI=1/C23H40N3O5S/c1-30-21-9-5-3-7-19(21)26-22(27)18-14-15-6-2-4-8-20(15)31-23(18)25-16-10-12-17(13-11-16)32(24,28)29/h15-21,25H,2-14H2,1H3,(H,26,27)(H2,24,28,29)/t15-,16-,17-,18+,19+,20+,21-/m0/s1/f/h26H,24H2 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1828.537229 |
| Input SMILES | COc1ccccc1NC(=O)c1cc2ccccc2o/c/1=[NH+]\c1ccc(cc1)S(=O)(=O)N |
| Number of orbitals | 564 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C23H40N3O5S/c1-30-21-9-5-3-7-19(21)26-22(27)18-14-15-6-2-4-8-20(15)31-23(18)25-16-10-12-17(13-11-16)32(24,28)29/h15-21,25H,2-14H2,1H3,(H,26,27)(H2,24,28,29)/t15-,16-,17-,18+,19+,20+,21-/m0/s1 |
| Total Energy | -1828.507267 |
| Entropy | 3.191749D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1828.506323 |
| Standard InChI Key | InChIKey=NLBZNLUXHLRHSP-SFXRCABVSA-N |
| Final Isomeric SMILES | CO[C@H]1CCCC[C@H]1NC(=O)[C@H]2C[C@@H]3CCCC[C@H]3O[C]2N[C@@H]4CC[C@H](CC4)[S](N)(=O)=O |
| SMILES | CO[C@H]1CCCC[C@H]1[NH][C](=O)[C@H]1C[C@@H]2CCCC[C@H]2[O][C]1[NH][C@@H]1CC[C@H](CC1)S(=O)(=O)N |
| Gibbs energy | -1828.601485 |
| Thermal correction to Energy | 0.715629 |
| Thermal correction to Enthalpy | 0.716573 |
| Thermal correction to Gibbs energy | 0.621411 |
