| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(nc(n1)N/C(=N\C(=S)Nc2ccccc2Cl)/Nc3cc4ccccc4nc3)C |
| Molar mass | 461.11894 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41888 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.430981 |
| InChI | InChI=1/C23H21ClN7S/c1-14-11-15(2)27-21(26-14)30-22(31-23(32)29-20-10-6-4-8-18(20)24)28-17-12-16-7-3-5-9-19(16)25-13-17/h3-13H,1-2H3,(H4,26,27,28,29,30,31,32)/f/h28-30,32H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2120.386431 |
| Input SMILES | S=C(Nc1ccccc1Cl)/N=C(/Nc1cnc2c(c1)cccc2)\Nc1nc(C)cc(n1)C |
| Number of orbitals | 528 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H21ClN7S/c1-14-11-15(2)27-21(26-14)30-22(31-23(32)29-20-10-6-4-8-18(20)24)28-17-12-16-7-3-5-9-19(16)25-13-17/h3-13H,1-2H3,(H4,26,27,28,29,30,31,32) |
| Total Energy | -2120.35996 |
| Entropy | 3.036760D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2120.359015 |
| Standard InChI Key | InChIKey=NNESVENJQOMTEB-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[N][C]([N]1)N[C]([N][C](S)N[C]2[CH][CH][CH][CH][C]2Cl)NC3=C[C]4C=CC=C[C]4N=C3 |
| SMILES | S[C]([NH][C]1[CH][CH][CH][CH][C]1Cl)[N][C]([NH][C]1[CH]=[N][C]2[C]([CH]=1)[CH]=[CH][CH]=[CH]2)N[C]1[N][C]([CH][C]([N]1)C)C |
| Gibbs energy | -2120.449556 |
| Thermal correction to Energy | 0.457453 |
| Thermal correction to Enthalpy | 0.458397 |
| Thermal correction to Gibbs energy | 0.367856 |
