| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)Nc1cc2c(c(n1)N)nc(n2N)SCc3ccc4c(c3)OCO4 |
| Molar mass | 402.11103 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02324 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.38322 |
| InChI | InChI=1/C17H18N6O4S/c1-2-25-17(24)21-13-6-10-14(15(18)20-13)22-16(23(10)19)28-7-9-3-4-11-12(5-9)27-8-26-11/h3-6H,2,7-8,19H2,1H3,(H3,18,20,21,24)/f/h21H,18H2 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1677.50733 |
| Input SMILES | CCOC(=O)Nc1nc(N)c2c(c1)n(N)c(n2)SCc1ccc2c(c1)OCO2 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C17H18N6O4S/c1-2-25-17(24)21-13-6-10-14(15(18)20-13)22-16(23(10)19)28-7-9-3-4-11-12(5-9)27-8-26-11/h3-6H,2,7-8,19H2,1H3,(H3,18,20,21,24) |
| Total Energy | -1677.482838 |
| Entropy | 2.845011D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1677.481894 |
| Standard InChI Key | InChIKey=VBZBSNAAAJMNDK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)N[C]1[CH][C]2[C](N=C(SC[C]3[CH][CH][C]4OCO[C]4[CH]3)N2N)[C](N)[N]1 |
| SMILES | CCOC(=O)N[C]1[CH][C]2[C]([C]([N]1)N)N=C(N2N)SC[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1677.566718 |
| Thermal correction to Energy | 0.407712 |
| Thermal correction to Enthalpy | 0.408656 |
| Thermal correction to Gibbs energy | 0.323832 |
