| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1c(c(n(n1)c2ccc(cc2C)C)[O-])C3=C(C(=O)N(C3=O)CC(C)C)N(CC)CC |
| Molar mass | 451.27092 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.54648 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.617516 |
| InChI | InChI=1/C26H35N4O3/c1-8-11-19-21(25(32)30(27-19)20-13-12-17(6)14-18(20)7)22-23(28(9-2)10-3)26(33)29(24(22)31)15-16(4)5/h12-14,16H,8-11,15H2,1-7H3 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1446.773823 |
| Input SMILES | CCCc1nn(c(c1C1=C(N(CC)CC)C(=O)N(C1=O)CC(C)C)[O-])c1ccc(cc1C)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C26H35N4O3/c1-8-11-19-21(25(32)30(27-19)20-13-12-17(6)14-18(20)7)22-23(28(9-2)10-3)26(33)29(24(22)31)15-16(4)5/h12-14,16H,8-11,15H2,1-7H3 |
| Total Energy | -1446.740359 |
| Entropy | 3.465638D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1446.739415 |
| Standard InChI Key | InChIKey=QHEHHDBWDFLHRU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[C]1[N]N([C]([O])[C]1C2=C(N(CC)CC)C(=O)N(CC(C)C)C2=O)[C]3[CH][CH][C](C)[CH][C]3C |
| SMILES | CCC[C]1[N][N@@]([C]([C]1C1=C(N(CC)CC)C(=O)N(C1=O)CC(C)C)[O])[C]1[CH][CH][C]([CH][C]1C)C |
| Gibbs energy | -1446.842743 |
| Thermal correction to Energy | 0.650979 |
| Thermal correction to Enthalpy | 0.651924 |
| Thermal correction to Gibbs energy | 0.548595 |
