| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(no1)c2ccc(s2)Br)C(=O)NCCC[NH+]3CCc4ccccc4C3 |
| Molar mass | 460.06944 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.43005 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.446638 |
| InChI | InChI=1/C21H23BrN3O2S/c1-14-19(20(24-27-14)17-7-8-18(22)28-17)21(26)23-10-4-11-25-12-9-15-5-2-3-6-16(15)13-25/h2-3,5-8,25H,4,9-13H2,1H3,(H,23,26)/f/h23H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -4088.412372 |
| Input SMILES | Brc1ccc(s1)c1noc(c1C(=O)NCCC[NH+]1CCc2c(C1)cccc2)C |
| Number of orbitals | 485 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C21H23BrN3O2S/c1-14-19(20(24-27-14)17-7-8-18(22)28-17)21(26)23-10-4-11-25-12-9-15-5-2-3-6-16(15)13-25/h2-3,5-8,25H,4,9-13H2,1H3,(H,23,26) |
| Total Energy | -4088.387539 |
| Entropy | 2.932685D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4088.386595 |
| Standard InChI Key | InChIKey=AQUQMNDYNKTPAM-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1ON=C([C]1C(=O)NCCC[NH]2CC[C]3[CH][CH][CH][CH][C]3C2)c4sc(Br)cc4 |
| SMILES | BrC1=[CH][CH]=C(S1)[C]1=NO[C]([C]1C(=O)NCCC[NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1)C |
| Gibbs energy | -4088.474033 |
| Thermal correction to Energy | 0.471471 |
| Thermal correction to Enthalpy | 0.472415 |
| Thermal correction to Gibbs energy | 0.384976 |
