| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1cccc(c1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4ccco4)c5ccccc5O |
| Molar mass | 429.16886 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94052 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.474962 |
| InChI | InChI=1/C25H23N3O4/c1-2-12-31-17-8-5-7-16(14-17)24-21-22(19-10-3-4-11-20(19)29)26-27-23(21)25(30)28(24)15-18-9-6-13-32-18/h3-11,13-14,24,29H,2,12,15H2,1H3,(H,26,27)/t24-/m1/s1/f/h27H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1422.382482 |
| Input SMILES | CCCOc1cccc(c1)[C@@H]1c2c(n[nH]c2C(=O)N1Cc1ccco1)c1ccccc1O |
| Number of orbitals | 526 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C25H23N3O4/c1-2-12-31-17-8-5-7-16(14-17)24-21-22(19-10-3-4-11-20(19)29)26-27-23(21)25(30)28(24)15-18-9-6-13-32-18/h3-11,13-14,24,29H,2,12,15H2,1H3,(H,26,27)/t24-/m1/s1 |
| Total Energy | -1422.356633 |
| Entropy | 2.946101D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1422.355689 |
| Standard InChI Key | InChIKey=TXNXNIRBMXLVCB-XMMPIXPASA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]2[C]3[C]([N]N[C]3C(=O)N2Cc4occc4)[C]5[CH][CH][CH][CH][C]5O |
| SMILES | CCCO[C]1[CH][CH][CH][C]([CH]1)[C@H]1N(CC2=[CH][CH]=CO2)C(=O)[C]2[C]1[C]([N][NH]2)[C]1[CH][CH][CH][CH][C]1O |
| Gibbs energy | -1422.443527 |
| Thermal correction to Energy | 0.50081 |
| Thermal correction to Enthalpy | 0.501754 |
| Thermal correction to Gibbs energy | 0.413916 |
