| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cnn1c2ccc(nn2)[O-])C(=O)Nc3ccccc3C(=O)N4C[C@H](C[C@@H](C4)C)C |
| Molar mass | 433.19881 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.28798 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.496094 |
| InChI | InChI=1/C23H25N6O3/c1-14-10-15(2)13-28(12-14)23(32)17-6-4-5-7-19(17)25-22(31)18-11-24-29(16(18)3)20-8-9-21(30)27-26-20/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,25,31)/t14-,15-/m0/s1/f/h25H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1436.33333 |
| Input SMILES | C[C@H]1C[C@H](C)CN(C1)C(=O)c1ccccc1NC(=O)c1cnn(c1C)c1ccc(nn1)[O-] |
| Number of orbitals | 530 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C23H25N6O3/c1-14-10-15(2)13-28(12-14)23(32)17-6-4-5-7-19(17)25-22(31)18-11-24-29(16(18)3)20-8-9-21(30)27-26-20/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,25,31)/t14-,15-/m0/s1 |
| Total Energy | -1436.306375 |
| Entropy | 3.003119D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1436.305431 |
| Standard InChI Key | InChIKey=SIFGBAWOAVOQLZ-GJZGRUSLSA-N |
| Final Isomeric SMILES | C[C]1[C]([CH][N]N1[C]2[N][N][C]([O])C=C2)C(=O)N[C]3[CH][CH][CH][CH][C]3C(=O)N4C[C@@H](C)C[C@H](C)C4 |
| SMILES | C[C@H]1C[C@H](C)CN(C1)C(=O)[C]1[CH][CH][CH][CH][C]1NC(=O)[C]1[CH][N][N@]([C]1C)[C]1[CH]=[CH][C]([N][N]1)[O] |
| Gibbs energy | -1436.394969 |
| Thermal correction to Energy | 0.523049 |
| Thermal correction to Enthalpy | 0.523993 |
| Thermal correction to Gibbs energy | 0.434455 |
