| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3)Br |
| Molar mass | 379.98303 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81181 |
| Number of basis functions | 375 |
| Zero Point Vibrational Energy | 0.281921 |
| InChI | InChI=1/C15H13BrN2O3S/c16-11-2-5-13(6-3-11)22(20,21)18-12-4-7-14-10(9-12)1-8-15(19)17-14/h2-7,9,18H,1,8H2,(H,17,19)/f/h17H |
| Number of occupied orbitals | 96 |
| Energy at 0K | -3876.158542 |
| Input SMILES | O=C1CCc2c(N1)ccc(c2)NS(=O)(=O)c1ccc(cc1)Br |
| Number of orbitals | 375 |
| Number of virtual orbitals | 279 |
| Standard InChI | InChI=1S/C15H13BrN2O3S/c16-11-2-5-13(6-3-11)22(20,21)18-12-4-7-14-10(9-12)1-8-15(19)17-14/h2-7,9,18H,1,8H2,(H,17,19) |
| Total Energy | -3876.140795 |
| Entropy | 2.290927D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3876.139851 |
| Standard InChI Key | InChIKey=XOWRGXWMCSFWCO-UHFFFAOYSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N[C]2[CH][CH][C]3NC(=O)CC[C]3[CH]2 |
| SMILES | O=C1CC[C]2[C]([CH][CH][C]([CH]2)NS(=O)(=O)[C]2[CH][CH][C]([CH][CH]2)Br)N1 |
| Gibbs energy | -3876.208155 |
| Thermal correction to Energy | 0.299668 |
| Thermal correction to Enthalpy | 0.300612 |
| Thermal correction to Gibbs energy | 0.232307 |
