| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)NCCCn2ccccc2=O |
| Molar mass | 384.17976 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79521 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.460252 |
| InChI | InChI=1/C20H24N4O4/c1-3-21-18(26)15-8-9-16(14(2)13-15)23-20(28)19(27)22-10-6-12-24-11-5-4-7-17(24)25/h4-5,7-9,11,13H,3,6,10,12H2,1-2H3,(H,21,26)(H,22,27)(H,23,28)/f/h21-23H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1288.209912 |
| Input SMILES | CCNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)NCCCn1ccccc1=O |
| Number of orbitals | 468 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C20H24N4O4/c1-3-21-18(26)15-8-9-16(14(2)13-15)23-20(28)19(27)22-10-6-12-24-11-5-4-7-17(24)25/h4-5,7-9,11,13H,3,6,10,12H2,1-2H3,(H,21,26)(H,22,27)(H,23,28) |
| Total Energy | -1288.183937 |
| Entropy | 2.999463D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1288.182993 |
| Standard InChI Key | InChIKey=OTDURXQQAKAEQR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCNC(=O)[C]1[CH][CH][C](NC(=O)C(=O)NCCCN2C=CC=CC2=O)[C](C)[CH]1 |
| SMILES | CCNC(=O)[C]1[CH][CH][C]([C]([CH]1)C)NC(=O)[C]([NH]CCCN1C=[CH][CH]=[CH][C]1=O)=O |
| Gibbs energy | -1288.272422 |
| Thermal correction to Energy | 0.486227 |
| Thermal correction to Enthalpy | 0.487171 |
| Thermal correction to Gibbs energy | 0.397743 |
