| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccc(cc1)NC(=O)C)Oc2c(=O)c3ccccc3oc2c4ccccc4 |
| Molar mass | 442.15287 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.97968 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.465508 |
| InChI | InChI=1/C26H22N2O5/c1-16(26(31)28-20-14-12-19(13-15-20)27-17(2)29)32-25-23(30)21-10-6-7-11-22(21)33-24(25)18-8-4-3-5-9-18/h3-16H,1-2H3,(H,27,29)(H,28,31)/t16-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1480.181359 |
| Input SMILES | CC(=O)Nc1ccc(cc1)NC(=O)[C@@H](Oc1c(oc2c(c1=O)cccc2)c1ccccc1)C |
| Number of orbitals | 539 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H22N2O5/c1-16(26(31)28-20-14-12-19(13-15-20)27-17(2)29)32-25-23(30)21-10-6-7-11-22(21)33-24(25)18-8-4-3-5-9-18/h3-16H,1-2H3,(H,27,29)(H,28,31)/t16-/m0/s1 |
| Total Energy | -1480.155152 |
| Entropy | 2.964951D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1480.154208 |
| Standard InChI Key | InChIKey=LQINWKFOLFKFBS-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C@H](OC1=C(O[C]2[CH][CH][CH][CH][C]2C1=O)[C]3[CH][CH][CH][CH][CH]3)C(=O)N[C]4[CH][CH][C]([CH][CH]4)NC(C)=O |
| SMILES | CC(=O)N[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H](OC1=C(O[C]2[C]([CH][CH][CH][CH]2)C1=O)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1480.242608 |
| Thermal correction to Energy | 0.491715 |
| Thermal correction to Enthalpy | 0.492659 |
| Thermal correction to Gibbs energy | 0.404259 |
