| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2c(nnn2)SCC[NH2+]Cc3cccc(c3)OCc4ccc(cc4Cl)Cl |
| Molar mass | 486.09221 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68664 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.455141 |
| InChI | InChI=1/C23H22Cl2N5OS/c24-19-10-9-18(22(25)14-19)16-31-21-8-4-5-17(13-21)15-26-11-12-32-23-27-28-29-30(23)20-6-2-1-3-7-20/h1-10,13-14H,11-12,15-16,26H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2546.623865 |
| Input SMILES | Clc1ccc(c(c1)Cl)COc1cccc(c1)C[NH2+]CCSc1nnnn1c1ccccc1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H22Cl2N5OS/c24-19-10-9-18(22(25)14-19)16-31-21-8-4-5-17(13-21)15-26-11-12-32-23-27-28-29-30(23)20-6-2-1-3-7-20/h1-10,13-14H,11-12,15-16,26H2 |
| Total Energy | -2546.596329 |
| Entropy | 3.229616D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2546.595385 |
| Standard InChI Key | InChIKey=OIYMFJOGAJYFAP-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C](CO[C]2[CH][CH][CH][C]([CH]2)C[NH2]CCS[C]3[N][N][N]N3[C]4[CH][CH][CH][CH][CH]4)[C](Cl)[CH]1 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)Cl)CO[C]1[CH][CH][CH][C]([CH]1)C[NH2]CCS[C]1[N][N][N][N@@]1[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2546.691676 |
| Thermal correction to Energy | 0.482678 |
| Thermal correction to Enthalpy | 0.483622 |
| Thermal correction to Gibbs energy | 0.387331 |
