| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCOc1ccc(cc1OC)/C=N/[NH+]=C(\c2ccc3ccccc3n2)/Nc4ccc(cc4)C |
| Molar mass | 481.26035 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.63873 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.620459 |
| InChI | InChI=1/C30H34N4O2/c1-4-5-8-19-36-28-18-13-23(20-29(28)35-3)21-31-34-30(32-25-15-11-22(2)12-16-25)27-17-14-24-9-6-7-10-26(24)33-27/h6-7,9-18,20-21,30,32,34H,4-5,8,19H2,1-3H3/b31-21+/t30-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1521.959904 |
| Input SMILES | CCCCCOc1ccc(cc1OC)/C=N/[NH+]=C(\c1ccc2c(n1)cccc2)/Nc1ccc(cc1)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C30H34N4O2/c1-4-5-8-19-36-28-18-13-23(20-29(28)35-3)21-31-34-30(32-25-15-11-22(2)12-16-25)27-17-14-24-9-6-7-10-26(24)33-27/h6-7,9-18,20-21,30,32,34H,4-5,8,19H2,1-3H3/b31-21+/t30-/m1/s1 |
| Total Energy | -1521.927504 |
| Entropy | 3.517525D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1521.92656 |
| Standard InChI Key | InChIKey=RYGXMSXABYLAJZ-SSQLPREDSA-N |
| Final Isomeric SMILES | CCCCCOc1ccc(\C=N\N[C@@H](Nc2ccc(C)cc2)c3ccc4ccccc4n3)cc1OC |
| SMILES | CCCCCOc1ccc(cc1OC)/C=N/N[C@H](c1ccc2c(n1)cccc2)Nc1ccc(cc1)C |
| Gibbs energy | -1522.031435 |
| Thermal correction to Energy | 0.652858 |
| Thermal correction to Enthalpy | 0.653802 |
| Thermal correction to Gibbs energy | 0.548928 |
