| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1Cn2ccc(n2)NC(=S)NNC(=O)c3csc4c3CCCC4)Cl |
| Molar mass | 445.07978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.03141 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.411568 |
| InChI | InChI=1/C20H21ClN5OS2/c21-14-7-5-13(6-8-14)11-26-10-9-18(25-26)22-20(28)24-23-19(27)16-12-29-17-4-2-1-3-15(16)17/h5-10,12H,1-4,11H2,(H,23,27)(H3,22,24,25,28)/f/h22-24,28H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -2370.184512 |
| Input SMILES | S=C(Nc1ccn(n1)Cc1ccc(cc1)Cl)NNC(=O)c1csc2c1CCCC2 |
| Number of orbitals | 487 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C20H21ClN5OS2/c21-14-7-5-13(6-8-14)11-26-10-9-18(25-26)22-20(28)24-23-19(27)16-12-29-17-4-2-1-3-15(16)17/h5-10,12H,1-4,11H2,(H,23,27)(H3,22,24,25,28) |
| Total Energy | -2370.159822 |
| Entropy | 2.948113D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2370.158878 |
| Standard InChI Key | InChIKey=YTLIAVWOQSSZQN-UHFFFAOYSA-N |
| Final Isomeric SMILES | S[C](NNC(=O)c1csc2CCCCc12)N[C]3[CH][CH]N(C[C]4[CH][CH][C](Cl)[CH][CH]4)[N]3 |
| SMILES | S[C]([NH][C]1[CH][CH][N]([N]1)C[C]1[CH][CH][C]([CH][CH]1)Cl)NNC(=O)[C]1=[CH]SC2=[C]1CCCC2 |
| Gibbs energy | -2370.246776 |
| Thermal correction to Energy | 0.436258 |
| Thermal correction to Enthalpy | 0.437202 |
| Thermal correction to Gibbs energy | 0.349304 |
