| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2c(cc(n2)C3CC3)C(=O)NCCCc4c(c([nH]n4)N)C#N |
| Molar mass | 375.18076 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.91386 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.424815 |
| InChI | InChI=1/C20H21N7O/c21-12-15-16(24-25-19(15)22)7-4-10-23-20(28)18-11-17(13-8-9-13)26-27(18)14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10H2,(H,23,28)(H3,22,24,25)/f/h23,25H,22H2 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1225.119864 |
| Input SMILES | N#Cc1c(N)[nH]nc1CCCNC(=O)c1cc(nn1c1ccccc1)C1CC1 |
| Number of orbitals | 462 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C20H21N7O/c21-12-15-16(24-25-19(15)22)7-4-10-23-20(28)18-11-17(13-8-9-13)26-27(18)14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10H2,(H,23,28)(H3,22,24,25) |
| Total Energy | -1225.095468 |
| Entropy | 2.869965D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1225.094523 |
| Standard InChI Key | InChIKey=MENYEMDCCUXAOG-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1N[N][C](CCCNC(=O)[C]2[CH][C]([N]N2[C]3[CH][CH][CH][CH][CH]3)C4CC4)[C]1C#N |
| SMILES | N#C[C]1[C](N)N[N][C]1CCCNC(=O)[C]1[CH][C]([N][N@@]1[C]1[CH][CH][CH][CH][CH]1)C1CC1 |
| Gibbs energy | -1225.180091 |
| Thermal correction to Energy | 0.449211 |
| Thermal correction to Enthalpy | 0.450155 |
| Thermal correction to Gibbs energy | 0.364588 |
