| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1COc2ccc(cc2C[NH2+]CCCSc3nnnn3c4ccccc4)Br |
| Molar mass | 524.11197 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08528 |
| Number of basis functions | 568 |
| Zero Point Vibrational Energy | 0.525639 |
| InChI | InChI=1/C25H27BrN5OS/c1-19-8-5-6-9-20(19)18-32-24-13-12-22(26)16-21(24)17-27-14-7-15-33-25-28-29-30-31(25)23-10-3-2-4-11-23/h2-6,8-13,16H,7,14-15,17-18,27H2,1H3 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -4276.150616 |
| Input SMILES | Brc1ccc(c(c1)C[NH2+]CCCSc1nnnn1c1ccccc1)OCc1ccccc1C |
| Number of orbitals | 568 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C25H27BrN5OS/c1-19-8-5-6-9-20(19)18-32-24-13-12-22(26)16-21(24)17-27-14-7-15-33-25-28-29-30-31(25)23-10-3-2-4-11-23/h2-6,8-13,16H,7,14-15,17-18,27H2,1H3 |
| Total Energy | -4276.121243 |
| Entropy | 3.355257D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4276.120299 |
| Standard InChI Key | InChIKey=LXQNDKWUVSCYOF-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1CO[C]2[CH][CH][C](Br)[CH][C]2C[NH2]CCCS[C]3[N][N][N]N3[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | Br[C]1[CH][CH][C]([C]([CH]1)C[NH2]CCCS[C]1[N][N][N][N@@]1[C]1[CH][CH][CH][CH][CH]1)OC[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -4276.220336 |
| Thermal correction to Energy | 0.555013 |
| Thermal correction to Enthalpy | 0.555957 |
| Thermal correction to Gibbs energy | 0.45592 |
