| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H](CNC(=O)Nc2ccccc2)N3C(=O)c4ccccc4C3=O |
| Molar mass | 385.14264 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.72337 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.408641 |
| InChI | InChI=1/C23H19N3O3/c27-21-18-13-7-8-14-19(18)22(28)26(21)20(16-9-3-1-4-10-16)15-24-23(29)25-17-11-5-2-6-12-17/h1-14,20H,15H2,(H2,24,25,29)/t20-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1269.64937 |
| Input SMILES | O=C(Nc1ccccc1)NC[C@H](N1C(=O)c2c(C1=O)cccc2)c1ccccc1 |
| Number of orbitals | 473 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C23H19N3O3/c27-21-18-13-7-8-14-19(18)22(28)26(21)20(16-9-3-1-4-10-16)15-24-23(29)25-17-11-5-2-6-12-17/h1-14,20H,15H2,(H2,24,25,29)/t20-/m0/s1 |
| Total Energy | -1269.626672 |
| Entropy | 2.732853D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1269.625728 |
| Standard InChI Key | InChIKey=XGNQQQRLLAETCV-FQEVSTJZSA-N |
| Final Isomeric SMILES | O=C(NC[C@@H]([C]1[CH][CH][CH][CH][CH]1)N2C(=O)[C]3[CH][CH][CH][CH][C]3C2=O)N[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][CH]1)NC[C@H](N1C(=O)[C]2[C]([CH][CH][CH][CH]2)C1=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1269.707208 |
| Thermal correction to Energy | 0.431339 |
| Thermal correction to Enthalpy | 0.432283 |
| Thermal correction to Gibbs energy | 0.350803 |
