| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(n1)C)c2ccccc2)OCc3ccc(cc3)c4ccccc4c5[n-]nnn5 |
| Molar mass | 432.18244 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.71221 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.465998 |
| InChI | InChI=1/C27H22N5O/c1-18-16-25(26(19(2)28-18)22-8-4-3-5-9-22)33-17-20-12-14-21(15-13-20)23-10-6-7-11-24(23)27-29-31-32-30-27/h3-16H,17H2,1-2H3 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1381.89429 |
| Input SMILES | Cc1cc(OCc2ccc(cc2)c2ccccc2c2[n-]nnn2)c(c(n1)C)c1ccccc1 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C27H22N5O/c1-18-16-25(26(19(2)28-18)22-8-4-3-5-9-22)33-17-20-12-14-21(15-13-20)23-10-6-7-11-24(23)27-29-31-32-30-27/h3-16H,17H2,1-2H3 |
| Total Energy | -1381.868063 |
| Entropy | 3.062485D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1381.867118 |
| Standard InChI Key | InChIKey=KOTCDWCTGLXHDY-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](OC[C]2[CH][CH][C]([CH][CH]2)[C]3[CH][CH][CH][CH][C]3[C]4[N][N][N][N]4)[C]([C]5[CH][CH][CH][CH][CH]5)[C](C)[N]1 |
| SMILES | C[C]1[CH][C]([C]([C]([N]1)C)[C]1[CH][CH][CH][CH][CH]1)OC[C]1[CH][CH][C]([CH][CH]1)[C]1[CH][CH][CH][CH][C]1[C]1[N][N][N][N]1 |
| Gibbs energy | -1381.958426 |
| Thermal correction to Energy | 0.492225 |
| Thermal correction to Enthalpy | 0.493169 |
| Thermal correction to Gibbs energy | 0.401862 |
