| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/C(=O)N2CCC3(CC2)N(CCS3)C(=O)c4ccc(cc4)Br |
| Molar mass | 470.06636 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.76528 |
| Number of basis functions | 500 |
| Zero Point Vibrational Energy | 0.451396 |
| InChI | InChI=1/C23H23BrN2O2S/c24-20-9-7-19(8-10-20)22(28)26-16-17-29-23(26)12-14-25(15-13-23)21(27)11-6-18-4-2-1-3-5-18/h1-11H,12-17H2/b11-6+ |
| Number of occupied orbitals | 121 |
| Energy at 0K | -4109.9437 |
| Input SMILES | Brc1ccc(cc1)C(=O)N1CCSC21CCN(CC2)C(=O)/C=C/c1ccccc1 |
| Number of orbitals | 500 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C23H23BrN2O2S/c24-20-9-7-19(8-10-20)22(28)26-16-17-29-23(26)12-14-25(15-13-23)21(27)11-6-18-4-2-1-3-5-18/h1-11H,12-17H2/b11-6+ |
| Total Energy | -4109.91927 |
| Entropy | 2.867416D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4109.918326 |
| Standard InChI Key | InChIKey=MMMXAKAJQHBHEU-IZZDOVSWSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]([CH][CH]1)C(=O)N2CCSC23CCN(CC3)C(=O)\C=C\[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(N1CC[C@]2(CC1)SCCN2C(=O)[C]1[CH][CH][C]([CH][CH]1)Br)/C=C/[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -4110.003818 |
| Thermal correction to Energy | 0.475825 |
| Thermal correction to Enthalpy | 0.47677 |
| Thermal correction to Gibbs energy | 0.391277 |
