| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C[C@H](c2c1cccc2)/C=C(/C(=O)NCCc3c[nH]c4c3cc(cc4)C)\NC(=O)c5ccco5 |
| Molar mass | 482.23179 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22024 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.584237 |
| InChI | InChI=1/C29H30N4O3/c1-3-33-18-21(22-7-4-5-8-26(22)33)16-25(32-29(35)27-9-6-14-36-27)28(34)30-13-12-20-17-31-24-11-10-19(2)15-23(20)24/h4-11,14-17,21,31H,3,12-13,18H2,1-2H3,(H,30,34)(H,32,35)/b25-16-/t21-/m1/s1/f/h30,32H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1557.452088 |
| Input SMILES | CCN1C[C@H](c2c1cccc2)/C=C(/C(=O)NCCc1c[nH]c2c1cc(C)cc2)\NC(=O)c1ccco1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C29H30N4O3/c1-3-33-18-21(22-7-4-5-8-26(22)33)16-25(32-29(35)27-9-6-14-36-27)28(34)30-13-12-20-17-31-24-11-10-19(2)15-23(20)24/h4-11,14-17,21,31H,3,12-13,18H2,1-2H3,(H,30,34)(H,32,35)/b25-16-/t21-/m1/s1 |
| Total Energy | -1557.420859 |
| Entropy | 3.407379D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1557.419915 |
| Standard InChI Key | InChIKey=HTUWOINJKVYYTM-FFAHCDIZSA-N |
| Final Isomeric SMILES | CCN1C[C@@H](\C=C(NC(=O)c2occc2)\C(=O)NCCc3c[nH]c4ccc(C)cc34)c5ccccc15 |
| SMILES | CCN1C[C@H](c2c1cccc2)/C=C(/C(=O)NCCc1c[nH]c2c1cc(C)cc2)\NC(=O)c1ccco1 |
| Gibbs energy | -1557.521506 |
| Thermal correction to Energy | 0.615465 |
| Thermal correction to Enthalpy | 0.61641 |
| Thermal correction to Gibbs energy | 0.514818 |
