| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cc2cnn(c2n1)C(C)C)C(=O)N3CCC(=CC3)c4c(cc(cc4OC)OC)OC |
| Molar mass | 450.22671 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.86487 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.563276 |
| InChI | InChI=1/C25H30N4O4/c1-15(2)29-24-18(14-26-29)11-20(16(3)27-24)25(30)28-9-7-17(8-10-28)23-21(32-5)12-19(31-4)13-22(23)33-6/h7,11-15H,8-10H2,1-6H3 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1480.815185 |
| Input SMILES | COc1cc(OC)cc(c1C1=CCN(CC1)C(=O)c1cc2cnn(c2nc1C)C(C)C)OC |
| Number of orbitals | 555 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C25H30N4O4/c1-15(2)29-24-18(14-26-29)11-20(16(3)27-24)25(30)28-9-7-17(8-10-28)23-21(32-5)12-19(31-4)13-22(23)33-6/h7,11-15H,8-10H2,1-6H3 |
| Total Energy | -1480.785023 |
| Entropy | 3.233004D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1480.784078 |
| Standard InChI Key | InChIKey=FDDVLNIYZGLGSA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](OC)[C]([C]([CH]1)OC)C2=CCN(CC2)C(=O)[C]3[CH][C]4C=NN([C]4[N][C]3C)C(C)C |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1C1=CCN(CC1)C(=O)[C]1[CH][C]2[CH]=[N][N]([C]2[N][C]1C)C(C)C)OC)OC |
| Gibbs energy | -1480.88047 |
| Thermal correction to Energy | 0.593438 |
| Thermal correction to Enthalpy | 0.594382 |
| Thermal correction to Gibbs energy | 0.497991 |
