| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(c(c1)Br)OCC(=O)NNC(=S)NC(=O)/C=C/c2cccc3c2cccc3 |
| Molar mass | 511.05652 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.78296 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.452739 |
| InChI | InChI=1/C24H22BrN3O3S/c1-2-16-10-12-21(20(25)14-16)31-15-23(30)27-28-24(32)26-22(29)13-11-18-8-5-7-17-6-3-4-9-19(17)18/h3-14H,2,15H2,1H3,(H,27,30)(H2,26,28,29,32)/b13-11+/f/h26-28H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -4276.5277 |
| Input SMILES | CCc1ccc(c(c1)Br)OCC(=O)NNC(=S)NC(=O)/C=C/c1cccc2c1cccc2 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C24H22BrN3O3S/c1-2-16-10-12-21(20(25)14-16)31-15-23(30)27-28-24(32)26-22(29)13-11-18-8-5-7-17-6-3-4-9-19(17)18/h3-14H,2,15H2,1H3,(H,27,30)(H2,26,28,29,32)/b13-11+ |
| Total Energy | -4276.499385 |
| Entropy | 3.207647D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4276.498441 |
| Standard InChI Key | InChIKey=OQBXLKAHRVOCNI-ACCUITESSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C](OCC(=O)NNC(=S)NC(=O)\C=C\[C]2[CH]C=C[C]3C=CC=C[C]23)[C](Br)[CH]1 |
| SMILES | CC[C]1[CH][CH][C]([C]([CH]1)Br)OCC(=O)NNC(=S)NC(=O)/C=C/[C]1[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -4276.594077 |
| Thermal correction to Energy | 0.481054 |
| Thermal correction to Enthalpy | 0.481998 |
| Thermal correction to Gibbs energy | 0.386362 |
