| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCc1cccc(c1O)/C=N\NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)c3ccc(cc3)Br |
| Molar mass | 521.08581 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08909 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.504177 |
| InChI | InChI=1/C22H26BrN4O4S/c1-2-4-17-5-3-6-18(22(17)29)15-24-25-21(28)16-26-11-13-27(14-12-26)32(30,31)20-9-7-19(23)8-10-20/h2-3,5-10,15,26,29H,1,4,11-14,16H2,(H,25,28)/b24-15-/f/h25H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -4332.040238 |
| Input SMILES | C=CCc1cccc(c1O)/C=N\NC(=O)C[NH+]1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br |
| Number of orbitals | 551 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C22H26BrN4O4S/c1-2-4-17-5-3-6-18(22(17)29)15-24-25-21(28)16-26-11-13-27(14-12-26)32(30,31)20-9-7-19(23)8-10-20/h2-3,5-10,15,26,29H,1,4,11-14,16H2,(H,25,28)/b24-15- |
| Total Energy | -4332.011426 |
| Entropy | 3.247560D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4332.010482 |
| Standard InChI Key | InChIKey=DBILFVTZMWXVGH-IWIPYMOSSA-N |
| Final Isomeric SMILES | O[C]1[C]([CH][CH][CH][C]1\C=N/NC(=O)C[NH]2CCN(CC2)[S](=O)(=O)[C]3[CH][CH][C](Br)[CH][CH]3)CC=C |
| SMILES | C=CC[C]1[CH][CH][CH][C]([C]1O)/C=N\NC(=O)C[NH]1CCN(CC1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -4332.107308 |
| Thermal correction to Energy | 0.53299 |
| Thermal correction to Enthalpy | 0.533934 |
| Thermal correction to Gibbs energy | 0.437107 |
