| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)c2ccc(=O)n(n2)CCNC(=O)[C@H]3CCCN(C3)C(=O)NC4CC4 |
| Molar mass | 399.19065 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22323 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.481283 |
| InChI | InChI=1/C20H25N5O4/c26-18-8-7-16(17-4-2-12-29-17)23-25(18)11-9-21-19(27)14-3-1-10-24(13-14)20(28)22-15-5-6-15/h2,4,7-8,12,14-15H,1,3,5-6,9-11,13H2,(H,21,27)(H,22,28)/t14-/m0/s1/f/h21-22H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1343.10796 |
| Input SMILES | O=C([C@H]1CCCN(C1)C(=O)NC1CC1)NCCn1nc(ccc1=O)c1ccco1 |
| Number of orbitals | 485 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C20H25N5O4/c26-18-8-7-16(17-4-2-12-29-17)23-25(18)11-9-21-19(27)14-3-1-10-24(13-14)20(28)22-15-5-6-15/h2,4,7-8,12,14-15H,1,3,5-6,9-11,13H2,(H,21,27)(H,22,28)/t14-/m0/s1 |
| Total Energy | -1343.082538 |
| Entropy | 2.999363D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1343.081594 |
| Standard InChI Key | InChIKey=BKUYQPPNYULQRE-AWEZNQCLSA-N |
| Final Isomeric SMILES | O=C(NCCN1N=C(C=CC1=O)c2occc2)[C@H]3CCCN(C3)C(=O)NC4CC4 |
| SMILES | O=C([C@H]1CCCN(C1)C(=O)NC1CC1)NCCn1nc(ccc1=O)C1=[CH][CH]=CO1 |
| Gibbs energy | -1343.17102 |
| Thermal correction to Energy | 0.506704 |
| Thermal correction to Enthalpy | 0.507649 |
| Thermal correction to Gibbs energy | 0.418223 |
