| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)c3nnc(n3c4ccc(cc4)Cl)SCC(=O)NCCc5cccs5 |
| Molar mass | 494.08761 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.3832 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.445431 |
| InChI | InChI=1/C24H21ClN5OS2/c25-16-7-9-17(10-8-16)30-23(20-14-27-21-6-2-1-5-19(20)21)28-29-24(30)33-15-22(31)26-12-11-18-4-3-13-32-18/h1-10,13,27H,11-12,14-15H2,(H,26,31)/f/h26H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2522.004075 |
| Input SMILES | O=C(CSc1nnc(n1c1ccc(cc1)Cl)C1=c2ccccc2=[NH+]C1)NCCc1cccs1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H21ClN5OS2/c25-16-7-9-17(10-8-16)30-23(20-14-27-21-6-2-1-5-19(20)21)28-29-24(30)33-15-22(31)26-12-11-18-4-3-13-32-18/h1-10,13,27H,11-12,14-15H2,(H,26,31) |
| Total Energy | -2521.976051 |
| Entropy | 3.207647D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2521.975107 |
| Standard InChI Key | InChIKey=MTLYPMWEAZPXNR-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)N2[C]([N][N][C]2[C]3CN[C]4C=CC=C[C]34)SCC(=O)NCCc5sccc5 |
| SMILES | O=[C]([NH]CCC1=[CH][CH]=CS1)CS[C]1[N][N][C]([C]2[C]3[CH]=[CH][CH]=[CH][C]3[NH]C2)[N@@]1[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2522.070743 |
| Thermal correction to Energy | 0.473456 |
| Thermal correction to Enthalpy | 0.4744 |
| Thermal correction to Gibbs energy | 0.378764 |
