| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)Cn2cccc(c2=O)C(=O)NNC(=O)NC[C@@H]3CCCO3 |
| Molar mass | 384.17976 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.86243 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.462743 |
| InChI | InChI=1/C20H24N4O4/c1-14-5-2-6-15(11-14)13-24-9-3-8-17(19(24)26)18(25)22-23-20(27)21-12-16-7-4-10-28-16/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,22,25)(H2,21,23,27)/t16-/m0/s1/f/h21-23H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1288.159746 |
| Input SMILES | O=C(NNC(=O)c1cccn(c1=O)Cc1cccc(c1)C)NC[C@@H]1CCCO1 |
| Number of orbitals | 468 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C20H24N4O4/c1-14-5-2-6-15(11-14)13-24-9-3-8-17(19(24)26)18(25)22-23-20(27)21-12-16-7-4-10-28-16/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,22,25)(H2,21,23,27)/t16-/m0/s1 |
| Total Energy | -1288.134981 |
| Entropy | 2.970820D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1288.134037 |
| Standard InChI Key | InChIKey=GEQUBDZUFZTETL-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)CN2C=CC=C([C]2[O])C(=O)NNC(=O)NC[C@@H]3CCCO3 |
| SMILES | O=C(NNC(=O)[C]1=[CH][CH]=CN([C]1[O])C[C]1[CH][CH][CH][C]([CH]1)C)NC[C@@H]1CCCO1 |
| Gibbs energy | -1288.222612 |
| Thermal correction to Energy | 0.487508 |
| Thermal correction to Enthalpy | 0.488452 |
| Thermal correction to Gibbs energy | 0.399877 |
