| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(c1ccccc1)S(=O)(=O)c2ccc3c(c2)[C@@H]4C=CC[C@H]4[C@@H](N3)c5ccc(c(c5)OC)O |
| Molar mass | 462.16133 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.18814 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.513139 |
| InChI | InChI=1/C26H26N2O4S/c1-28(18-7-4-3-5-8-18)33(30,31)19-12-13-23-22(16-19)20-9-6-10-21(20)26(27-23)17-11-14-24(29)25(15-17)32-2/h3-9,11-16,20-21,26-27,29H,10H2,1-2H3/t20-,21-,26+/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1804.947417 |
| Input SMILES | COc1cc(ccc1O)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)S(=O)(=O)N(c1ccccc1)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H26N2O4S/c1-28(18-7-4-3-5-8-18)33(30,31)19-12-13-23-22(16-19)20-9-6-10-21(20)26(27-23)17-11-14-24(29)25(15-17)32-2/h3-9,11-16,20-21,26-27,29H,10H2,1-2H3/t20-,21-,26+/m1/s1 |
| Total Energy | -1804.920264 |
| Entropy | 2.987355D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1804.91932 |
| Standard InChI Key | InChIKey=OWEALNZDTNMOPY-YPCDYVTLSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@@H]2N[C]3[CH][CH][C]([CH][C]3[C@@H]4C=CC[C@@H]24)[S]([O])(=O)N(C)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@@H]1N[C]2[CH][CH][C]([CH][C]2[C@H]2[C@H]1CC=C2)[S@@]([O])(=O)N([C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1805.008388 |
| Thermal correction to Energy | 0.540292 |
| Thermal correction to Enthalpy | 0.541237 |
| Thermal correction to Gibbs energy | 0.452168 |
