| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(oc(c1C(=O)N)NC(=O)CSc2nc3ncccn3n2)C |
| Molar mass | 404.09029 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6831 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.35423 |
| InChI | InChI=1/C16H16N6O5S/c1-3-26-14(25)10-8(2)27-13(11(10)12(17)24)19-9(23)7-28-16-20-15-18-5-4-6-22(15)21-16/h4-6H,3,7H2,1-2H3,(H2,17,24)(H,19,23)/f/h19H,17H2 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1713.385708 |
| Input SMILES | CCOC(=O)c1c(C)oc(c1C(=O)N)NC(=O)CSc1nn2c(n1)nccc2 |
| Number of orbitals | 456 |
| Number of virtual orbitals | 351 |
| Standard InChI | InChI=1S/C16H16N6O5S/c1-3-26-14(25)10-8(2)27-13(11(10)12(17)24)19-9(23)7-28-16-20-15-18-5-4-6-22(15)21-16/h4-6H,3,7H2,1-2H3,(H2,17,24)(H,19,23) |
| Total Energy | -1713.360351 |
| Entropy | 2.937716D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1713.359407 |
| Standard InChI Key | InChIKey=KOEXOBKSNXMFKC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)c1c(C)oc(NC(=O)CS[C]2[N][C]3[N][CH]C=CN3[N]2)c1C(N)=O |
| SMILES | CC1=[C]([C](=C(O1)NC(=O)CS[C]1[N]N2[C]([N]1)[N][CH][CH]=C2)C(=O)N)C(=O)OCC |
| Gibbs energy | -1713.446995 |
| Thermal correction to Energy | 0.379588 |
| Thermal correction to Enthalpy | 0.380532 |
| Thermal correction to Gibbs energy | 0.292943 |
