| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN(c1nc2c(cccc2s1)OCC)C(=O)c3ccc(o3)Br |
| Molar mass | 466.08 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.63629 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.467973 |
| InChI | InChI=1/C20H25BrN3O3S/c1-4-23(5-2)12-13-24(19(25)15-10-11-17(21)27-15)20-22-18-14(26-6-3)8-7-9-16(18)28-20/h7-11,23H,4-6,12-13H2,1-3H3 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -4126.565829 |
| Input SMILES | CCOc1cccc2c1nc(s2)N(C(=O)c1ccc(o1)Br)CC[NH+](CC)CC |
| Number of orbitals | 489 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C20H25BrN3O3S/c1-4-23(5-2)12-13-24(19(25)15-10-11-17(21)27-15)20-22-18-14(26-6-3)8-7-9-16(18)28-20/h7-11,23H,4-6,12-13H2,1-3H3 |
| Total Energy | -4126.539432 |
| Entropy | 2.920074D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4126.538487 |
| Standard InChI Key | InChIKey=RRQIITLQJIDURW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]2SC(=N[C]12)N(CC[NH](CC)CC)C(=O)c3oc(Br)cc3 |
| SMILES | CCO[C]1[CH][CH][CH][C]2[C]1N=[C](S2)N(C(=O)C1=[CH][CH]=C(O1)Br)CC[NH](CC)CC |
| Gibbs energy | -4126.625549 |
| Thermal correction to Energy | 0.494371 |
| Thermal correction to Enthalpy | 0.495315 |
| Thermal correction to Gibbs energy | 0.408254 |
