| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1[C@H]2C3=C(C[C@@H](CC3=O)c4ccccc4)c5c6cccnc6ccc5N2 |
| Molar mass | 416.18886 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.08445 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.49283 |
| InChI | InChI=1/C29H24N2O/c1-18-8-5-6-11-21(18)29-28-23(16-20(17-26(28)32)19-9-3-2-4-10-19)27-22-12-7-15-30-24(22)13-14-25(27)31-29/h2-15,20,29,31H,16-17H2,1H3/t20-,29-/m0/s1 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1295.448048 |
| Input SMILES | O=C1C[C@H](CC2=C1[C@@H](Nc1c2c2cccnc2cc1)c1ccccc1C)c1ccccc1 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C29H24N2O/c1-18-8-5-6-11-21(18)29-28-23(16-20(17-26(28)32)19-9-3-2-4-10-19)27-22-12-7-15-30-24(22)13-14-25(27)31-29/h2-15,20,29,31H,16-17H2,1H3/t20-,29-/m0/s1 |
| Total Energy | -1295.424683 |
| Entropy | 2.658092D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1295.423739 |
| Standard InChI Key | InChIKey=NFLBDAHSOQBDLM-WRONEBCDSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1[C@@H]2N[C]3C=C[C]4[N][CH][CH][CH][C]4[C]3C5=C2C(=O)C[C@H](C5)[C]6[CH][CH][CH][CH][CH]6 |
| SMILES | O=C1C[C@H](CC2=C1[C@@H](N[C]1[C]2[C]2[CH][CH][CH][N][C]2[CH]=[CH]1)[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1295.50299 |
| Thermal correction to Energy | 0.516195 |
| Thermal correction to Enthalpy | 0.517139 |
| Thermal correction to Gibbs energy | 0.437888 |
