| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)ncn2c3ccc(cn3)CNC(=O)c4ccc5c(c4)nc[nH]5 |
| Molar mass | 368.13856 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93889 |
| Number of basis functions | 452 |
| Zero Point Vibrational Energy | 0.369 |
| InChI | InChI=1/C21H16N6O/c28-21(15-6-7-16-18(9-15)25-12-24-16)23-11-14-5-8-20(22-10-14)27-13-26-17-3-1-2-4-19(17)27/h1-10,12-13H,11H2,(H,23,28)(H,24,25)/f/h23-24H |
| Number of occupied orbitals | 96 |
| Energy at 0K | -1205.787768 |
| Input SMILES | O=C(c1ccc2c(c1)nc[nH]2)NCc1ccc(nc1)n1cnc2c1cccc2 |
| Number of orbitals | 452 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C21H16N6O/c28-21(15-6-7-16-18(9-15)25-12-24-16)23-11-14-5-8-20(22-10-14)27-13-26-17-3-1-2-4-19(17)27/h1-10,12-13H,11H2,(H,23,28)(H,24,25) |
| Total Energy | -1205.767943 |
| Entropy | 2.468657D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1205.766998 |
| Standard InChI Key | InChIKey=SXOGVDBVKGQESR-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(NC[C]1[CH][CH][C]([N][CH]1)N2C=N[C]3[CH][CH][CH][CH][C]23)[C]4[CH][CH][C]5NC=N[C]5[CH]4 |
| SMILES | O=C([C]1[CH][CH][C]2[C]([CH]1)[N]=CN2)NC[C]1[CH][CH][C]([N][CH]1)N1C=[N][C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1205.840601 |
| Thermal correction to Energy | 0.388826 |
| Thermal correction to Enthalpy | 0.38977 |
| Thermal correction to Gibbs energy | 0.316167 |
