| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(nnn1)SCC[NH2+]Cc2cc(c(c(c2)Br)OCc3ccccc3Cl)OC |
| Molar mass | 498.03661 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22514 |
| Number of basis functions | 502 |
| Zero Point Vibrational Energy | 0.43319 |
| InChI | InChI=1/C19H22BrClN5O2S/c1-26-19(23-24-25-26)29-8-7-22-11-13-9-15(20)18(17(10-13)27-2)28-12-14-5-3-4-6-16(14)21/h3-6,9-10H,7-8,11-12,22H2,1-2H3 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -4580.412814 |
| Input SMILES | COc1cc(C[NH2+]CCSc2nnnn2C)cc(c1OCc1ccccc1Cl)Br |
| Number of orbitals | 502 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C19H22BrClN5O2S/c1-26-19(23-24-25-26)29-8-7-22-11-13-9-15(20)18(17(10-13)27-2)28-12-14-5-3-4-6-16(14)21/h3-6,9-10H,7-8,11-12,22H2,1-2H3 |
| Total Energy | -4580.38499 |
| Entropy | 3.247795D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4580.384045 |
| Standard InChI Key | InChIKey=TXGQERBQQCXODI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](Br)[C]1OC[C]2[CH][CH][CH][CH][C]2Cl)C[NH2]CCS[C]3[N][N][N]N3C |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1OC[C]1[CH][CH][CH][CH][C]1Cl)Br)C[NH2]CCS[C]1[N][N][N][N]1C |
| Gibbs energy | -4580.480878 |
| Thermal correction to Energy | 0.461014 |
| Thermal correction to Enthalpy | 0.461958 |
| Thermal correction to Gibbs energy | 0.365125 |
