| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)N[C@](C)(C#N)C4CC4)N)C1 |
| Molar mass | 401.1344 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02079 |
| Number of basis functions | 459 |
| Zero Point Vibrational Energy | 0.433552 |
| InChI | InChI=1/C19H23N5OS2/c1-10-3-6-12-13(7-10)27-17-15(12)16(21)22-18(23-17)26-8-14(25)24-19(2,9-20)11-4-5-11/h10-11H,3-8H2,1-2H3,(H,24,25)(H2,21,22,23)/t10-,19+/m0/s1/f/h24H,21H2 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1874.59134 |
| Input SMILES | N#C[C@](C1CC1)(NC(=O)CSc1nc(N)c2c(n1)sc1c2CC[C@@H](C1)C)C |
| Number of orbitals | 459 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C19H23N5OS2/c1-10-3-6-12-13(7-10)27-17-15(12)16(21)22-18(23-17)26-8-14(25)24-19(2,9-20)11-4-5-11/h10-11H,3-8H2,1-2H3,(H,24,25)(H2,21,22,23)/t10-,19+/m0/s1 |
| Total Energy | -1874.566035 |
| Entropy | 2.842764D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1874.565091 |
| Standard InChI Key | InChIKey=CTIJQKMCHDTLJR-APBUJDDRSA-N |
| Final Isomeric SMILES | C[C@H]1CCC2=C(C1)S[C]3[N][C]([N][C](N)[C]23)SCC(=O)N[C@](C)(C#N)C4CC4 |
| SMILES | N#C[C@](C1CC1)(NC(=O)CS[C]1[N][C]([C]2[C]([N]1)SC1=[C]2CC[C@@H](C1)C)N)C |
| Gibbs energy | -1874.649848 |
| Thermal correction to Energy | 0.458857 |
| Thermal correction to Enthalpy | 0.459801 |
| Thermal correction to Gibbs energy | 0.375044 |
