| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)NC(=O)N2Cc3c4c(sc3-n5cccc5[C@@H]2c6cccc(c6)Cl)C[NH+](CC4)C)C |
| Molar mass | 517.18289 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.87629 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.584418 |
| InChI | InChI=1/C29H30ClN4OS/c1-18-9-10-19(2)24(14-18)31-29(35)34-16-23-22-11-13-32(3)17-26(22)36-28(23)33-12-5-8-25(33)27(34)20-6-4-7-21(30)15-20/h4-10,12,14-15,27,32H,11,13,16-17H2,1-3H3,(H,31,35)/t27-/m0/s1/f/h31H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2264.511335 |
| Input SMILES | C[NH+]1CCc2c(C1)sc1c2CN(C(=O)Nc2cc(C)ccc2C)[C@H](c2n1ccc2)c1cccc(c1)Cl |
| Number of orbitals | 608 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C29H30ClN4OS/c1-18-9-10-19(2)24(14-18)31-29(35)34-16-23-22-11-13-32(3)17-26(22)36-28(23)33-12-5-8-25(33)27(34)20-6-4-7-21(30)15-20/h4-10,12,14-15,27,32H,11,13,16-17H2,1-3H3,(H,31,35)/t27-/m0/s1 |
| Total Energy | -2264.480957 |
| Entropy | 3.217206D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2264.480013 |
| Standard InChI Key | InChIKey=ULYKAFNBIPLJAC-MHZLTWQESA-N |
| Final Isomeric SMILES | C[NH]1CCc2c(C1)sc3n4cccc4[C@@H](N(Cc23)C(=O)Nc5cc(C)ccc5C)c6cccc(Cl)c6 |
| SMILES | C[NH]1CCc2c(C1)sc1c2CN(C(=O)Nc2cc(C)ccc2C)[C@H](c2n1ccc2)c1cccc(c1)Cl |
| Gibbs energy | -2264.575934 |
| Thermal correction to Energy | 0.614795 |
| Thermal correction to Enthalpy | 0.61574 |
| Thermal correction to Gibbs energy | 0.519819 |
