| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1(CC[NH+](CC1)CC[C@@]2(Cc3ccccc3Sc4c2cccc4)C#N)c5ccccc5 |
| Molar mass | 497.22628 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.57318 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.625439 |
| InChI | InChI=1/C31H33N2O2S/c1-2-35-29(34)31(25-11-4-3-5-12-25)17-20-33(21-18-31)19-16-30(23-32)22-24-10-6-8-14-27(24)36-28-15-9-7-13-26(28)30/h3-15,33H,2,16-22H2,1H3/t30-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1848.4624 |
| Input SMILES | CCOC(=O)C1(CC[NH+](CC1)CC[C@]1(C#N)Cc2ccccc2Sc2c1cccc2)c1ccccc1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C31H33N2O2S/c1-2-35-29(34)31(25-11-4-3-5-12-25)17-20-33(21-18-31)19-16-30(23-32)22-24-10-6-8-14-27(24)36-28-15-9-7-13-26(28)30/h3-15,33H,2,16-22H2,1H3/t30-/m1/s1 |
| Total Energy | -1848.432291 |
| Entropy | 3.246654D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1848.431347 |
| Standard InChI Key | InChIKey=RWIPOFPVQOZPQY-SSEXGKCCSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@]1(CC[NH](CC[C@@]2(Cc3ccccc3Sc4ccccc24)C#N)CC1)c5ccccc5 |
| SMILES | CCOC(=O)[C@@]1(CC[NH](CC1)CC[C@]1(C#N)Cc2ccccc2Sc2c1cccc2)c1ccccc1 |
| Gibbs energy | -1848.528146 |
| Thermal correction to Energy | 0.655548 |
| Thermal correction to Enthalpy | 0.656493 |
| Thermal correction to Gibbs energy | 0.559693 |
