| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c2ccccc2c(c(c1=O)C(=O)C[C@@H](c3ccccc3O)[NH2+]Cc4ccncc4)O |
| Molar mass | 430.17668 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.88173 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.491442 |
| InChI | InChI=1/C25H24N3O4/c1-28-20-8-4-2-7-18(20)24(31)23(25(28)32)22(30)14-19(17-6-3-5-9-21(17)29)27-15-16-10-12-26-13-11-16/h2-13,19,29,31H,14-15,27H2,1H3/t19-/m0/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1422.846464 |
| Input SMILES | Oc1ccccc1[C@H](CC(=O)c1c(O)c2ccccc2n(c1=O)C)[NH2+]Cc1ccncc1 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C25H24N3O4/c1-28-20-8-4-2-7-18(20)24(31)23(25(28)32)22(30)14-19(17-6-3-5-9-21(17)29)27-15-16-10-12-26-13-11-16/h2-13,19,29,31H,14-15,27H2,1H3/t19-/m0/s1 |
| Total Energy | -1422.820844 |
| Entropy | 2.894181D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1422.8199 |
| Standard InChI Key | InChIKey=KIXJQSBVQIIPLY-IBGZPJMESA-N |
| Final Isomeric SMILES | CN1[C]2[CH][CH][CH][CH][C]2[C](O)[C]([C]([O])C[C@H]([NH2]C[C]3[CH][CH][N][CH][CH]3)[C]4[CH][CH][CH][CH][C]4O)C1=O |
| SMILES | O=C1N(C)[C]2[CH][CH][CH][CH][C]2[C]([C]1[C]([O])C[C@@H]([C]1[CH][CH][CH][CH][C]1O)[NH2]C[C]1[CH][CH][N][CH][CH]1)[OH] |
| Gibbs energy | -1422.90619 |
| Thermal correction to Energy | 0.517062 |
| Thermal correction to Enthalpy | 0.518007 |
| Thermal correction to Gibbs energy | 0.431716 |
