| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=C/c3cc4c(cc3Br)OCO4 |
| Molar mass | 458.98884 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23249 |
| Number of basis functions | 467 |
| Zero Point Vibrational Energy | 0.329043 |
| InChI | InChI=1/C19H14BrN3O4S/c20-16-10-18-17(26-12-27-18)9-13(16)11-22-14-4-6-15(7-5-14)28(24,25)23-19-3-1-2-8-21-19/h1-11H,12H2,(H,21,23)/f/h23H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -4157.406768 |
| Input SMILES | Brc1cc2OCOc2cc1/C=N/c1ccc(cc1)S(=O)(=O)Nc1ccccn1 |
| Number of orbitals | 467 |
| Number of virtual orbitals | 351 |
| Standard InChI | InChI=1S/C19H14BrN3O4S/c20-16-10-18-17(26-12-27-18)9-13(16)11-22-14-4-6-15(7-5-14)28(24,25)23-19-3-1-2-8-21-19/h1-11H,12H2,(H,21,23) |
| Total Energy | -4157.384344 |
| Entropy | 2.723294D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4157.3834 |
| Standard InChI Key | InChIKey=PITACBVHNXUEPS-UHFFFAOYSA-N |
| Final Isomeric SMILES | Br[C]1[CH][C]2OCO[C]2[CH][C]1C=N[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N[C]4[CH][CH][CH][CH][N]4 |
| SMILES | Br[C]1[CH][C]2[C]([CH][C]1/C=N/[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][CH][CH][CH][N]1)OCO2 |
| Gibbs energy | -4157.464595 |
| Thermal correction to Energy | 0.351467 |
| Thermal correction to Enthalpy | 0.352411 |
| Thermal correction to Gibbs energy | 0.271216 |
