| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCc2c(sc-3c2CN([C@@H](c4n3ccc4)c5ccc(cc5)C)C(=O)NCc6ccccc6)C1 |
| Molar mass | 497.23751 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33725 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.626076 |
| InChI | InChI=1/C30H33N4OS/c1-3-32-17-15-24-25-19-34(30(35)31-18-22-8-5-4-6-9-22)28(23-13-11-21(2)12-14-23)26-10-7-16-33(26)29(25)36-27(24)20-32/h4-14,16,28,32H,3,15,17-20H2,1-2H3,(H,31,35)/t28-/m1/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1844.605235 |
| Input SMILES | CC[NH+]1CCc2c(C1)sc1c2CN(C(=O)NCc2ccccc2)[C@@H](c2n1ccc2)c1ccc(cc1)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C30H33N4OS/c1-3-32-17-15-24-25-19-34(30(35)31-18-22-8-5-4-6-9-22)28(23-13-11-21(2)12-14-23)26-10-7-16-33(26)29(25)36-27(24)20-32/h4-14,16,28,32H,3,15,17-20H2,1-2H3,(H,31,35)/t28-/m1/s1 |
| Total Energy | -1844.574749 |
| Entropy | 3.294986D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1844.573805 |
| Standard InChI Key | InChIKey=JMYFZNJRUXCECV-MUUNZHRXSA-N |
| Final Isomeric SMILES | CC[NH]1CCc2c(C1)sc3n4cccc4[C@H](N(Cc23)C(=O)NCc5ccccc5)c6ccc(C)cc6 |
| SMILES | CC[NH]1CCc2c(C1)sc1c2CN(C(=O)NCc2ccccc2)[C@@H](c2n1ccc2)c1ccc(cc1)C |
| Gibbs energy | -1844.672045 |
| Thermal correction to Energy | 0.656563 |
| Thermal correction to Enthalpy | 0.657507 |
| Thermal correction to Gibbs energy | 0.559266 |
