| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H]2c3c(c4c(s3)CCCC4)CCN2C(=O)Nc5ccccc5Br |
| Molar mass | 466.07145 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.77971 |
| Number of basis functions | 500 |
| Zero Point Vibrational Energy | 0.45395 |
| InChI | InChI=1/C24H23BrN2OS/c25-19-11-5-6-12-20(19)26-24(28)27-15-14-18-17-10-4-7-13-21(17)29-23(18)22(27)16-8-2-1-3-9-16/h1-3,5-6,8-9,11-12,22H,4,7,10,13-15H2,(H,26,28)/t22-/m0/s1/f/h26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -4072.977654 |
| Input SMILES | O=C(N1CCc2c([C@@H]1c1ccccc1)sc1c2CCCC1)Nc1ccccc1Br |
| Number of orbitals | 500 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C24H23BrN2OS/c25-19-11-5-6-12-20(19)26-24(28)27-15-14-18-17-10-4-7-13-21(17)29-23(18)22(27)16-8-2-1-3-9-16/h1-3,5-6,8-9,11-12,22H,4,7,10,13-15H2,(H,26,28)/t22-/m0/s1 |
| Total Energy | -4072.95427 |
| Entropy | 2.728794D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4072.953326 |
| Standard InChI Key | InChIKey=MLEDOGZNEXIHEG-QFIPXVFZSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][CH][CH][C]1NC(=O)N2CCc3c4CCCCc4sc3[C@@H]2[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(N1CC[C]2=C([C@@H]1[C]1[CH][CH][CH][CH][CH]1)SC1=[C]2CCCC1)N[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -4073.034685 |
| Thermal correction to Energy | 0.477334 |
| Thermal correction to Enthalpy | 0.478278 |
| Thermal correction to Gibbs energy | 0.396919 |
