| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Cc2nnc3n2nc(s3)c4ccc(cc4)O |
| Molar mass | 308.07318 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91249 |
| Number of basis functions | 358 |
| Zero Point Vibrational Energy | 0.275369 |
| InChI | InChI=1/C16H12N4OS/c21-13-8-6-12(7-9-13)15-19-20-14(17-18-16(20)22-15)10-11-4-2-1-3-5-11/h1-9,21H,10H2 |
| Number of occupied orbitals | 80 |
| Energy at 0K | -1302.715666 |
| Input SMILES | Oc1ccc(cc1)c1nn2c(s1)nnc2Cc1ccccc1 |
| Number of orbitals | 358 |
| Number of virtual orbitals | 278 |
| Standard InChI | InChI=1S/C16H12N4OS/c21-13-8-6-12(7-9-13)15-19-20-14(17-18-16(20)22-15)10-11-4-2-1-3-5-11/h1-9,21H,10H2 |
| Total Energy | -1302.699346 |
| Entropy | 2.185376D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1302.698402 |
| Standard InChI Key | InChIKey=OWDGDQDBMSVPPF-UHFFFAOYSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][C]([CH][CH]1)C2=NN3[C](C[C]4[CH][CH][CH][CH][CH]4)[N][N][C]3S2 |
| SMILES | O[C]1[CH][CH][C]([CH][CH]1)C1=NN2[C]([N][N][C]2C[C]2[CH][CH][CH][CH][CH]2)S1 |
| Gibbs energy | -1302.763559 |
| Thermal correction to Energy | 0.291689 |
| Thermal correction to Enthalpy | 0.292633 |
| Thermal correction to Gibbs energy | 0.227476 |
