| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1cc(c(=O)c2c1nc(cc2)C)C(=O)Nc3ccc(cc3)CC(=O)[O-] |
| Molar mass | 378.14538 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.75845 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.408923 |
| InChI | InChI=1/C21H20N3O4/c1-3-10-24-12-17(19(27)16-9-4-13(2)22-20(16)24)21(28)23-15-7-5-14(6-8-15)11-18(25)26/h4-9,12H,3,10-11H2,1-2H3,(H,23,28)/f/h23H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1269.368706 |
| Input SMILES | CCCn1cc(C(=O)Nc2ccc(cc2)CC(=O)[O-])c(=O)c2c1nc(C)cc2 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C21H20N3O4/c1-3-10-24-12-17(19(27)16-9-4-13(2)22-20(16)24)21(28)23-15-7-5-14(6-8-15)11-18(25)26/h4-9,12H,3,10-11H2,1-2H3,(H,23,28) |
| Total Energy | -1269.344644 |
| Entropy | 2.817609D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1269.343699 |
| Standard InChI Key | InChIKey=JREKXEATLDMHIT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN1C=C(C(=O)N[C]2[CH][CH][C]([CH][CH]2)CC([O])=O)C(=O)[C]3[CH][CH][C](C)[N][C]13 |
| SMILES | CCCN1C=C([C]([NH][C]2[CH][CH][C]([CH][CH]2)C[C]([O])=O)=O)C(=O)[C]2[C]1[N][C]([CH][CH]2)C |
| Gibbs energy | -1269.427706 |
| Thermal correction to Energy | 0.432986 |
| Thermal correction to Enthalpy | 0.43393 |
| Thermal correction to Gibbs energy | 0.349923 |
