| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(c2ccccc2)NC(=O)[C@@H]3CCC[NH+]3CC(=O)Nc4cccc(c4)C#N |
| Molar mass | 439.2134 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14733 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.534861 |
| InChI | InChI=1/C27H27N4O2/c28-18-20-9-7-14-23(17-20)29-25(32)19-31-16-8-15-24(31)27(33)30-26(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-7,9-14,17,24,26,31H,8,15-16,19H2,(H,29,32)(H,30,33)/t24-/m0/s1/f/h29-30H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1405.000653 |
| Input SMILES | N#Cc1cccc(c1)NC(=O)C[NH+]1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C27H27N4O2/c28-18-20-9-7-14-23(17-20)29-25(32)19-31-16-8-15-24(31)27(33)30-26(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-7,9-14,17,24,26,31H,8,15-16,19H2,(H,29,32)(H,30,33)/t24-/m0/s1 |
| Total Energy | -1404.973245 |
| Entropy | 3.214523D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1404.972301 |
| Standard InChI Key | InChIKey=SVMLZINSQITPED-DEOSSOPVSA-N |
| Final Isomeric SMILES | O=C(C[NH]1CCC[C@H]1C(=O)NC([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)N[C]4[CH][CH][CH][C]([CH]4)C#N |
| SMILES | N#C[C]1[CH][CH][CH][C]([CH]1)NC(=O)C[NH]1CCC[C@H]1[C]([NH]C([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -1405.068142 |
| Thermal correction to Energy | 0.562269 |
| Thermal correction to Enthalpy | 0.563213 |
| Thermal correction to Gibbs energy | 0.467372 |
