| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(Cc1[nH]c(=O)c2ccc(cc2n1)Cl)C(=O)CCn3c(nnc3[S-])c4cccs4 |
| Molar mass | 487.07777 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.41178 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.426151 |
| InChI | InChI=1/C21H21ClN6O2S2/c1-2-8-27(12-17-23-15-11-13(22)5-6-14(15)20(30)24-17)18(29)7-9-28-19(25-26-21(28)31)16-4-3-10-32-16/h3-6,10-11H,2,7-9,12H2,1H3,(H,26,31)(H,23,24,30)/f/h24,31H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2537.458783 |
| Input SMILES | CCCN(C(=O)CCn1c([S-])nnc1c1cccs1)Cc1[nH]c(=O)c2c(n1)cc(cc2)Cl |
| Number of orbitals | 532 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C21H21ClN6O2S2/c1-2-8-27(12-17-23-15-11-13(22)5-6-14(15)20(30)24-17)18(29)7-9-28-19(25-26-21(28)31)16-4-3-10-32-16/h3-6,10-11H,2,7-9,12H2,1H3,(H,26,31)(H,23,24,30) |
| Total Energy | -2537.431302 |
| Entropy | 3.121818D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2537.430358 |
| Standard InChI Key | InChIKey=WNPXKNMQKOYMFX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN(CC1=N[C]2[CH][C](Cl)[CH][CH][C]2C(=O)N1)C(=O)CCN3[C](S)[N][N][C]3c4sccc4 |
| SMILES | CCCN(C(=O)CCN1[C](S)[N][N][C]1C1=[CH][CH]=CS1)CC1=N[C]2[C]([CH][CH][C]([CH]2)Cl)C(=O)N1 |
| Gibbs energy | -2537.523435 |
| Thermal correction to Energy | 0.453633 |
| Thermal correction to Enthalpy | 0.454577 |
| Thermal correction to Gibbs energy | 0.3615 |
