| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)ccc(c2/C=N/Nc3[nH]nc(n3)SCCC(=O)Nc4ccccc4Cl)O |
| Molar mass | 466.09787 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82377 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.417351 |
| InChI | InChI=1/C22H19ClN6O2S/c23-17-7-3-4-8-18(17)25-20(31)11-12-32-22-26-21(28-29-22)27-24-13-16-15-6-2-1-5-14(15)9-10-19(16)30/h1-10,13,30H,11-12H2,(H,25,31)(H2,26,27,28,29)/b24-13+/f/h25,27-28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2177.135476 |
| Input SMILES | O=C(Nc1ccccc1Cl)CCSc1n[nH]c(n1)N/N=C/c1c(O)ccc2c1cccc2 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H19ClN6O2S/c23-17-7-3-4-8-18(17)25-20(31)11-12-32-22-26-21(28-29-22)27-24-13-16-15-6-2-1-5-14(15)9-10-19(16)30/h1-10,13,30H,11-12H2,(H,25,31)(H2,26,27,28,29)/b24-13+ |
| Total Energy | -2177.108432 |
| Entropy | 3.150361D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2177.107488 |
| Standard InChI Key | InChIKey=PTGRRUDHNFBHJM-ZMOGYAJESA-N |
| Final Isomeric SMILES | O[C]1C=C[C]2[CH][CH][CH][CH][C]2[C]1/C=N/N[C]3[N][C]([N]N3)SCCC(=O)N[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1Cl)CCS[C]1[N]N[C]([N]1)N/N=C/[C]1[C]([CH]=[CH][C]2[C]1[CH][CH][CH][CH]2)O |
| Gibbs energy | -2177.201416 |
| Thermal correction to Energy | 0.444394 |
| Thermal correction to Enthalpy | 0.445338 |
| Thermal correction to Gibbs energy | 0.351411 |
