| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(cc(n2)c3cccs3)C(=O)NC4CC[NH+](CC4)CC(=O)N |
| Molar mass | 395.15417 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.45098 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.452183 |
| InChI | InChI=1/C21H23N4O2S/c22-20(26)13-25-9-7-14(8-10-25)23-21(27)16-12-18(19-6-3-11-28-19)24-17-5-2-1-4-15(16)17/h1-6,11-12,14,25H,7-10,13H2,(H2,22,26)(H,23,27)/f/h23H,22H2 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1573.052992 |
| Input SMILES | NC(=O)C[NH+]1CCC(CC1)NC(=O)c1cc(nc2c1cccc2)c1cccs1 |
| Number of orbitals | 470 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C21H23N4O2S/c22-20(26)13-25-9-7-14(8-10-25)23-21(27)16-12-18(19-6-3-11-28-19)24-17-5-2-1-4-15(16)17/h1-6,11-12,14,25H,7-10,13H2,(H2,22,26)(H,23,27) |
| Total Energy | -1573.029732 |
| Entropy | 2.719604D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1573.028788 |
| Standard InChI Key | InChIKey=UXDLNOJXTWCGHV-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)C[NH]1CCC(CC1)NC(=O)[C]2[CH][C]([N][C]3C=CC=C[C]23)c4sccc4 |
| SMILES | O=[C]([NH2])C[NH]1CCC(CC1)NC(=O)[C]1[CH][C]([N][C]2[C]1[CH]=[CH][CH]=[CH]2)C1=[CH][CH]=CS1 |
| Gibbs energy | -1573.109873 |
| Thermal correction to Energy | 0.475443 |
| Thermal correction to Enthalpy | 0.476387 |
| Thermal correction to Gibbs energy | 0.395303 |
