| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCN4CC[NH+](CC4)C5C6CC7CC(C6)CC5C7 |
| Molar mass | 514.25038 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.36092 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.654243 |
| InChI | InChI=1/C29H35F3N3S/c30-29(31,32)23-5-6-27-25(18-23)35(24-3-1-2-4-26(24)36-27)12-9-33-7-10-34(11-8-33)28-21-14-19-13-20(16-21)17-22(28)15-19/h1-6,18-22,28,34H,7-17H2/t19-,20+,21-,22+,28- |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1976.912793 |
| Input SMILES | FC(c1ccc2c(c1)N(CCN1CC[NH+](CC1)C1C3CC4CC1CC(C3)C4)c1c(S2)cccc1)(F)F |
| Number of orbitals | 614 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C29H35F3N3S/c30-29(31,32)23-5-6-27-25(18-23)35(24-3-1-2-4-26(24)36-27)12-9-33-7-10-34(11-8-33)28-21-14-19-13-20(16-21)17-22(28)15-19/h1-6,18-22,28,34H,7-17H2/t19-,20+,21-,22+,28- |
| Total Energy | -1976.88536 |
| Entropy | 2.991950D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1976.884416 |
| Standard InChI Key | InChIKey=YYYYDHGYCASCDE-JSEFIMRGSA-N |
| Final Isomeric SMILES | FC(F)(F)c1ccc2Sc3ccccc3N(CCN4CC[NH](CC4)C5C6CC7CC(C6)CC5C7)c2c1 |
| SMILES | FC(c1ccc2c(c1)N(CCN1CC[NH](CC1)[C@@H]1[C@@H]3C[C@@H]4C[C@H]1C[C@H](C3)C4)c1c(S2)cccc1)(F)F |
| Gibbs energy | -1976.973621 |
| Thermal correction to Energy | 0.681676 |
| Thermal correction to Enthalpy | 0.68262 |
| Thermal correction to Gibbs energy | 0.593415 |
