| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)C(=NS2(=O)=O)NCCCC(=O)OCC(=O)c3ccccc3Br |
| Molar mass | 464.00415 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44801 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.364207 |
| InChI | InChI=1/C19H17BrN2O5S/c20-15-8-3-1-6-13(15)16(23)12-27-18(24)10-5-11-21-19-14-7-2-4-9-17(14)28(25,26)22-19/h1-4,6-9H,5,10-12H2,(H,21,22)/f/h21H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -4179.587996 |
| Input SMILES | O=C(OCC(=O)c1ccccc1Br)CCCNC1=NS(=O)(=O)c2c1cccc2 |
| Number of orbitals | 473 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C19H17BrN2O5S/c20-15-8-3-1-6-13(15)16(23)12-27-18(24)10-5-11-21-19-14-7-2-4-9-17(14)28(25,26)22-19/h1-4,6-9H,5,10-12H2,(H,21,22) |
| Total Energy | -4179.563212 |
| Entropy | 2.985309D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4179.562267 |
| Standard InChI Key | InChIKey=IRVNWVHEHXRSBB-UHFFFAOYSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][CH][CH][C]1C(=O)COC(=O)CCCNC2=N[S](=O)(=O)[C]3[CH][CH][CH][CH][C]23 |
| SMILES | O=C(OCC(=O)[C]1[CH][CH][CH][CH][C]1Br)CCC[NH][C]1=NS(=O)(=O)[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -4179.651274 |
| Thermal correction to Energy | 0.388992 |
| Thermal correction to Enthalpy | 0.389936 |
| Thermal correction to Gibbs energy | 0.300929 |
