| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CCc2c(c3c4nnc(n4c(nc3s2)C5CC5)SCC(=O)NC6CCCC6)C1 |
| Molar mass | 427.15005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28827 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.475879 |
| InChI | InChI=1/C21H25N5OS2/c27-16(22-13-5-1-2-6-13)11-28-21-25-24-19-17-14-7-3-4-8-15(14)29-20(17)23-18(26(19)21)12-9-10-12/h12-13H,1-11H2,(H,22,27)/f/h22H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1951.425109 |
| Input SMILES | O=C(NC1CCCC1)CSc1nnc2n1c(nc1c2c2CCCCc2s1)C1CC1 |
| Number of orbitals | 493 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C21H25N5OS2/c27-16(22-13-5-1-2-6-13)11-28-21-25-24-19-17-14-7-3-4-8-15(14)29-20(17)23-18(26(19)21)12-9-10-12/h12-13H,1-11H2,(H,22,27) |
| Total Energy | -1951.39989 |
| Entropy | 2.916988D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1951.398946 |
| Standard InChI Key | InChIKey=CIMRWZZOBRFOLQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CS[C]1[N][N][C]2[C]3[C](SC4=C3CCCC4)N=C(C5CC5)N12)NC6CCCC6 |
| SMILES | O=C(NC1CCCC1)CS[C]1[N][N][C]2[C]3[C](N=C(N12)C1CC1)SC1=[C]3CCCC1 |
| Gibbs energy | -1951.485916 |
| Thermal correction to Energy | 0.501097 |
| Thermal correction to Enthalpy | 0.502041 |
| Thermal correction to Gibbs energy | 0.415072 |
