| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)[C@@H](N(C2=O)Cc3ccc4c(c3)OCO4)Nc5ccc(cc5)C(=O)NC6CC6 |
| Molar mass | 441.16886 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.87712 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.482259 |
| InChI | InChI=1/C26H23N3O4/c30-25(28-19-10-11-19)17-6-8-18(9-7-17)27-24-20-3-1-2-4-21(20)26(31)29(24)14-16-5-12-22-23(13-16)33-15-32-22/h1-9,12-13,19,24,27H,10-11,14-15H2,(H,28,30)/t24-/m1/s1/f/h28H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1460.284646 |
| Input SMILES | O=C1N(Cc2ccc3c(c2)OCO3)[C@H](c2c1cccc2)Nc1ccc(cc1)C(=O)NC1CC1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H23N3O4/c30-25(28-19-10-11-19)17-6-8-18(9-7-17)27-24-20-3-1-2-4-21(20)26(31)29(24)14-16-5-12-22-23(13-16)33-15-32-22/h1-9,12-13,19,24,27H,10-11,14-15H2,(H,28,30)/t24-/m1/s1 |
| Total Energy | -1460.258625 |
| Entropy | 2.993091D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1460.257681 |
| Standard InChI Key | InChIKey=RJQPIXAYFKKCQK-XMMPIXPASA-N |
| Final Isomeric SMILES | O=C(NC1CC1)[C]2[CH][CH][C]([CH][CH]2)N[C@H]3[C]4[CH][CH][CH][CH][C]4C(=O)N3C[C]5[CH][CH][C]6OCO[C]6[CH]5 |
| SMILES | O=C1N(C[C]2[CH][CH][C]3[C]([CH]2)OCO3)[C@H]([C]2[C]1[CH][CH][CH][CH]2)N[C]1[CH][CH][C]([CH][CH]1)C(=O)NC1CC1 |
| Gibbs energy | -1460.34692 |
| Thermal correction to Energy | 0.50828 |
| Thermal correction to Enthalpy | 0.509225 |
| Thermal correction to Gibbs energy | 0.419985 |
