| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(n1c2ccc(cc2)C(=O)/N=C(/NCCC3=c4ccccc4=[NH+]C3)\Nc5ccccc5)C |
| Molar mass | 476.24504 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.12903 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.586934 |
| InChI | InChI=1/C30H33N5O/c1-21-12-13-22(2)35(21)26-16-14-23(15-17-26)29(36)34-30(33-25-8-4-3-5-9-25)31-19-18-24-20-32-28-11-7-6-10-27(24)28/h3-17,28,30-33H,18-20H2,1-2H3,(H,34,36)/t28-,30-/m0/s1/f/h34H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1499.850315 |
| Input SMILES | O=C(c1ccc(cc1)n1c(C)ccc1C)/N=C(\Nc1ccccc1)/NCCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C30H33N5O/c1-21-12-13-22(2)35(21)26-16-14-23(15-17-26)29(36)34-30(33-25-8-4-3-5-9-25)31-19-18-24-20-32-28-11-7-6-10-27(24)28/h3-17,28,30-33H,18-20H2,1-2H3,(H,34,36)/t28-,30-/m0/s1 |
| Total Energy | -1499.820166 |
| Entropy | 3.346369D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1499.819222 |
| Standard InChI Key | InChIKey=SWUAUNVKSHEFQP-JDXGNMNLSA-N |
| Final Isomeric SMILES | Cc1ccc(C)n1c2ccc(cc2)C(=O)N[C@@H](NCCC3=C4C=CC=C[C@@H]4NC3)Nc5ccccc5 |
| SMILES | O=C(c1ccc(cc1)n1c(C)ccc1C)N[C@H](Nc1ccccc1)NCCC1=C2C=CC=C[C@@H]2NC1 |
| Gibbs energy | -1499.918994 |
| Thermal correction to Energy | 0.617083 |
| Thermal correction to Enthalpy | 0.618028 |
| Thermal correction to Gibbs energy | 0.518256 |
