| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2c1[nH]c(=O)c(c2)[C@H](c3nnnn3C(C)(C)C)N4CCCc5c4cccc5 |
| Molar mass | 428.23246 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.20472 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.538112 |
| InChI | InChI=1/C25H28N6O/c1-16-9-7-11-18-15-19(24(32)26-21(16)18)22(23-27-28-29-31(23)25(2,3)4)30-14-8-12-17-10-5-6-13-20(17)30/h5-7,9-11,13,15,22H,8,12,14H2,1-4H3,(H,26,32)/t22-/m1/s1/f/h26H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1363.997348 |
| Input SMILES | O=c1[nH]c2c(cc1[C@H](c1nnnn1C(C)(C)C)N1CCCc3c1cccc3)cccc2C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C25H28N6O/c1-16-9-7-11-18-15-19(24(32)26-21(16)18)22(23-27-28-29-31(23)25(2,3)4)30-14-8-12-17-10-5-6-13-20(17)30/h5-7,9-11,13,15,22H,8,12,14H2,1-4H3,(H,26,32)/t22-/m1/s1 |
| Total Energy | -1363.97129 |
| Entropy | 2.833708D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1363.970346 |
| Standard InChI Key | InChIKey=DOJWNXUMHGZUNZ-JOCHJYFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]2C=C([C@H]([C]3[N][N][N]N3C(C)(C)C)N4CCC[C]5[CH][CH][CH][CH][C]45)C(=O)N[C]12 |
| SMILES | O=C1N[C]2[C]([CH]=C1[C@H]([C]1[N][N][N][N]1C(C)(C)C)N1CCC[C]3[C]1[CH][CH][CH][CH]3)[CH][CH][CH][C]2C |
| Gibbs energy | -1364.054833 |
| Thermal correction to Energy | 0.56417 |
| Thermal correction to Enthalpy | 0.565114 |
| Thermal correction to Gibbs energy | 0.480627 |
