| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@@H]2C3=C(C[C@H](CC3=O)c4ccc(c(c4)OC)OC(C)C)Nc5ccccc5N2 |
| Molar mass | 482.25694 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7797 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.633988 |
| InChI | InChI=1/C31H34N2O3/c1-5-20-10-12-21(13-11-20)31-30-26(32-24-8-6-7-9-25(24)33-31)16-23(17-27(30)34)22-14-15-28(36-19(2)3)29(18-22)35-4/h6-15,18-19,23,31-33H,5,16-17H2,1-4H3/t23-,31-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1526.552224 |
| Input SMILES | CCc1ccc(cc1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1ccc(c(c1)OC)OC(C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C31H34N2O3/c1-5-20-10-12-21(13-11-20)31-30-26(32-24-8-6-7-9-25(24)33-31)16-23(17-27(30)34)22-14-15-28(36-19(2)3)29(18-22)35-4/h6-15,18-19,23,31-33H,5,16-17H2,1-4H3/t23-,31-/m1/s1 |
| Total Energy | -1526.520968 |
| Entropy | 3.332718D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1526.520024 |
| Standard InChI Key | InChIKey=WJVVLZWKSBXETM-SLGOVJDISA-N |
| Final Isomeric SMILES | CCc1ccc(cc1)[C@H]2Nc3ccccc3NC4=C2C(=O)C[C@@H](C4)c5ccc(OC(C)C)c(OC)c5 |
| SMILES | CCc1ccc(cc1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1ccc(c(c1)OC)OC(C)C |
| Gibbs energy | -1526.619389 |
| Thermal correction to Energy | 0.665244 |
| Thermal correction to Enthalpy | 0.666188 |
| Thermal correction to Gibbs energy | 0.566823 |
