| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC[NH+](CC1)[C@@H](c2ccccc2)c3c(c4ccccc4o3)NC(=O)c5ccccc5 |
| Molar mass | 425.2229 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89943 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.55613 |
| InChI | InChI=1/C28H29N2O2/c1-20-16-18-30(19-17-20)26(21-10-4-2-5-11-21)27-25(23-14-8-9-15-24(23)32-27)29-28(31)22-12-6-3-7-13-22/h2-15,20,26,30H,16-19H2,1H3,(H,29,31)/t26-/m0/s1/f/h29H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1335.116426 |
| Input SMILES | CC1CC[NH+](CC1)[C@H](c1oc2c(c1NC(=O)c1ccccc1)cccc2)c1ccccc1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C28H29N2O2/c1-20-16-18-30(19-17-20)26(21-10-4-2-5-11-21)27-25(23-14-8-9-15-24(23)32-27)29-28(31)22-12-6-3-7-13-22/h2-15,20,26,30H,16-19H2,1H3,(H,29,31)/t26-/m0/s1 |
| Total Energy | -1335.091018 |
| Entropy | 2.847996D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1335.090074 |
| Standard InChI Key | InChIKey=NRUKUJPEGAHTQY-SANMLTNESA-N |
| Final Isomeric SMILES | C[C@@H]1CC[NH](CC1)[C@@H]([C]2[CH][CH][CH][CH][CH]2)C3=C(NC(=O)[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][C]5O3 |
| SMILES | C[C@@H]1CC[NH](CC1)[C@H](C1=[C]([C]2[C]([CH][CH][CH][CH]2)O1)NC(=O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1335.174987 |
| Thermal correction to Energy | 0.581538 |
| Thermal correction to Enthalpy | 0.582482 |
| Thermal correction to Gibbs energy | 0.497568 |
