| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)cc(c(=O)[nH]2)CN(C3CCCC3)C(=S)NCCC[NH+]4CCOCC4 |
| Molar mass | 457.26372 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35466 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.653811 |
| InChI | InChI=1/C25H38N4O2S/c1-2-19-8-9-23-20(16-19)17-21(24(30)27-23)18-29(22-6-3-4-7-22)25(32)26-10-5-11-28-12-14-31-15-13-28/h8-9,16-17,22,26,28,32H,2-7,10-15,18H2,1H3,(H,27,30)/f/h27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1732.45871 |
| Input SMILES | CCc1ccc2c(c1)cc(c(=O)[nH]2)CN(C(=S)NCCC[NH+]1CCOCC1)C1CCCC1 |
| Number of orbitals | 558 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C25H38N4O2S/c1-2-19-8-9-23-20(16-19)17-21(24(30)27-23)18-29(22-6-3-4-7-22)25(32)26-10-5-11-28-12-14-31-15-13-28/h8-9,16-17,22,26,28,32H,2-7,10-15,18H2,1H3,(H,27,30) |
| Total Energy | -1732.429751 |
| Entropy | 3.170552D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1732.428806 |
| Standard InChI Key | InChIKey=TXEBKTKAGDUWIQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2NC(=O)C(=C[C]2[CH]1)CN([C](S)NCCC[NH]3CCOCC3)C4CCCC4 |
| SMILES | CC[C]1[CH][CH][C]2[C]([CH]1)[CH]=C(C(=O)N2)C[N]([C]([NH]CCC[NH]1CCOCC1)S)C1CCCC1 |
| Gibbs energy | -1732.523336 |
| Thermal correction to Energy | 0.682771 |
| Thermal correction to Enthalpy | 0.683715 |
| Thermal correction to Gibbs energy | 0.589185 |
