| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCN(CC1)c2ccc(cc2)NC(=S)NC(=O)c3ccc(o3)c4cc(ccc4Cl)Cl |
| Molar mass | 489.09188 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30242 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.468125 |
| InChI | InChI=1/C23H23Cl2N4O2S/c1-28-10-12-29(13-11-28)17-5-3-16(4-6-17)26-23(32)27-22(30)21-9-8-20(31-21)18-14-15(24)2-7-19(18)25/h2-9,14,28H,10-13H2,1H3,(H2,26,27,30,32)/f/h26-27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2567.66588 |
| Input SMILES | S=C(Nc1ccc(cc1)N1CC[NH+](CC1)C)NC(=O)c1ccc(o1)c1cc(Cl)ccc1Cl |
| Number of orbitals | 538 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C23H23Cl2N4O2S/c1-28-10-12-29(13-11-28)17-5-3-16(4-6-17)26-23(32)27-22(30)21-9-8-20(31-21)18-14-15(24)2-7-19(18)25/h2-9,14,28H,10-13H2,1H3,(H2,26,27,30,32) |
| Total Energy | -2567.638282 |
| Entropy | 3.167969D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2567.637338 |
| Standard InChI Key | InChIKey=SONKEYZRZPZYMA-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[NH]1CCN(CC1)[C]2[CH][CH][C]([CH][CH]2)NC(=S)NC(=O)c3oc(cc3)[C]4[CH][C](Cl)[CH][CH][C]4Cl |
| SMILES | C[NH]1CCN(CC1)[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)C1=[CH][CH]=C(O1)[C]1[CH][C]([CH][CH][C]1Cl)Cl |
| Gibbs energy | -2567.731791 |
| Thermal correction to Energy | 0.495723 |
| Thermal correction to Enthalpy | 0.496667 |
| Thermal correction to Gibbs energy | 0.402214 |
