| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)Cn2c3ccccc3[nH+]c2/N=C/c4ccc(c5c4c(ccc5)OC)OC |
| Molar mass | 478.24945 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.38539 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.611145 |
| InChI | InChI=1/C31H35N3O2/c1-31(2,3)23-16-13-21(14-17-23)20-34-26-11-7-6-10-25(26)33-30(34)32-19-22-15-18-27(35-4)24-9-8-12-28(36-5)29(22)24/h6-18,30,32-33H,19-20H2,1-5H3/t30-/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1504.847175 |
| Input SMILES | COc1ccc(c2c1cccc2OC)/C=N/c1[nH+]c2c(n1Cc1ccc(cc1)C(C)(C)C)cccc2 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C31H35N3O2/c1-31(2,3)23-16-13-21(14-17-23)20-34-26-11-7-6-10-25(26)33-30(34)32-19-22-15-18-27(35-4)24-9-8-12-28(36-5)29(22)24/h6-18,30,32-33H,19-20H2,1-5H3/t30-/m1/s1 |
| Total Energy | -1504.816749 |
| Entropy | 3.256649D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1504.815804 |
| Standard InChI Key | InChIKey=AVTKGMHOFUQNAM-SSEXGKCCSA-N |
| Final Isomeric SMILES | COc1ccc(CN[C@@H]2Nc3ccccc3N2Cc4ccc(cc4)C(C)(C)C)c5c(OC)cccc15 |
| SMILES | COc1ccc(c2c1cccc2OC)CN[C@@H]1Nc2c(N1Cc1ccc(cc1)C(C)(C)C)cccc2 |
| Gibbs energy | -1504.912901 |
| Thermal correction to Energy | 0.641571 |
| Thermal correction to Enthalpy | 0.642516 |
| Thermal correction to Gibbs energy | 0.545419 |
