| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1C[C@@H](c2c1cccc2)/C=C(/C(=O)NCCC3=c4ccccc4=[NH+]C3)\NC(=O)c5ccccc5Cl |
| Molar mass | 499.19008 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.24387 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.5603 |
| InChI | InChI=1/C29H29ClN4O2/c1-34-18-20(22-9-4-7-13-27(22)34)16-26(33-28(35)23-10-2-5-11-24(23)30)29(36)31-15-14-19-17-32-25-12-6-3-8-21(19)25/h2-13,16,20,25,32H,14-15,17-18H2,1H3,(H,31,36)(H,33,35)/b26-16-/t20-,25+/m0/s1/f/h31,33H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1940.749437 |
| Input SMILES | O=C(/C(=C/[C@H]1CN(c2c1cccc2)C)/NC(=O)c1ccccc1Cl)NCCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C29H29ClN4O2/c1-34-18-20(22-9-4-7-13-27(22)34)16-26(33-28(35)23-10-2-5-11-24(23)30)29(36)31-15-14-19-17-32-25-12-6-3-8-21(19)25/h2-13,16,20,25,32H,14-15,17-18H2,1H3,(H,31,36)(H,33,35)/b26-16-/t20-,25+/m0/s1 |
| Total Energy | -1940.719484 |
| Entropy | 3.283884D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1940.71854 |
| Standard InChI Key | InChIKey=KLLCKKNSHZJWHM-MBAYWFHSSA-N |
| Final Isomeric SMILES | CN1C[C@H](/C=C(NC(=O)c2ccccc2Cl)/C(=O)NCCC3=C4C=CC=C[C@H]4NC3)c5ccccc15 |
| SMILES | O=C(/C(=C/[C@H]1CN(c2c1cccc2)C)/NC(=O)c1ccccc1Cl)NCCC1=C2C=CC=C[C@H]2NC1 |
| Gibbs energy | -1940.816449 |
| Thermal correction to Energy | 0.590253 |
| Thermal correction to Enthalpy | 0.591197 |
| Thermal correction to Gibbs energy | 0.493288 |
