| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc(c1OCC)CC(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@H]2c5ccc(cc5)SC |
| Molar mass | 501.22119 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.97613 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.618211 |
| InChI | InChI=1/C30H34N2O3S/c1-4-34-26-12-8-9-21(30(26)35-5-2)19-27(33)32-18-17-24-23-10-6-7-11-25(23)31-28(24)29(32)20-13-15-22(36-3)16-14-20/h6-16,25,28-29,31H,4-5,17-19H2,1-3H3/t25-,28-,29+/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1885.433495 |
| Input SMILES | CCOc1cccc(c1OCC)CC(=O)N1CCC2=c3c(=[NH+][C@H]2[C@@H]1c1ccc(cc1)SC)cccc3 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C30H34N2O3S/c1-4-34-26-12-8-9-21(30(26)35-5-2)19-27(33)32-18-17-24-23-10-6-7-11-25(23)31-28(24)29(32)20-13-15-22(36-3)16-14-20/h6-16,25,28-29,31H,4-5,17-19H2,1-3H3/t25-,28-,29+/m1/s1 |
| Total Energy | -1885.401751 |
| Entropy | 3.376991D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1885.400807 |
| Standard InChI Key | InChIKey=URCRKWMUYJEQLS-ZJGIAAPESA-N |
| Final Isomeric SMILES | CCOc1cccc(CC(=O)N2CCC3=C4C=CC=C[C@H]4N[C@H]3[C@@H]2c5ccc(SC)cc5)c1OCC |
| SMILES | CCOc1c(cccc1OCC)CC(=O)N1CCC2=C3[C@H](N[C@H]2[C@@H]1c1ccc(cc1)SC)C=CC=C3 |
| Gibbs energy | -1885.501492 |
| Thermal correction to Energy | 0.649955 |
| Thermal correction to Enthalpy | 0.650899 |
| Thermal correction to Gibbs energy | 0.550214 |
