| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[NH+](CCNC(=O)[C@@H]1CCCN(C1)c2c3c(ncn2)n4c(n3)CCCCC4)Cc5ccco5 |
| Molar mass | 494.32435 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4997 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.718853 |
| InChI | InChI=1/C27H40N7O2/c1-2-3-13-32(19-22-10-8-17-36-22)16-12-28-27(35)21-9-7-14-33(18-21)25-24-26(30-20-29-25)34-15-6-4-5-11-23(34)31-24/h8,10,17,20-21,32H,2-7,9,11-16,18-19H2,1H3,(H,28,35)/t21-/m1/s1/f/h28H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1575.725444 |
| Input SMILES | CCCC[NH+](Cc1ccco1)CCNC(=O)[C@@H]1CCCN(C1)c1ncnc2c1nc1n2CCCCC1 |
| Number of orbitals | 620 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C27H40N7O2/c1-2-3-13-32(19-22-10-8-17-36-22)16-12-28-27(35)21-9-7-14-33(18-21)25-24-26(30-20-29-25)34-15-6-4-5-11-23(34)31-24/h8,10,17,20-21,32H,2-7,9,11-16,18-19H2,1H3,(H,28,35)/t21-/m1/s1 |
| Total Energy | -1575.693581 |
| Entropy | 3.444273D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1575.692637 |
| Standard InChI Key | InChIKey=SSTQRJOBRLCVRZ-OAQYLSRUSA-N |
| Final Isomeric SMILES | CCCC[NH](CCNC(=O)[C@@H]1CCCN(C1)c2ncnc3n4CCCCCc4nc23)Cc5occc5 |
| SMILES | CCCC[NH](Cc1ccco1)CCNC(=O)[C@@H]1CCCN(C1)c1ncnc2c1nc1n2CCCCC1 |
| Gibbs energy | -1575.795328 |
| Thermal correction to Energy | 0.750715 |
| Thermal correction to Enthalpy | 0.75166 |
| Thermal correction to Gibbs energy | 0.648968 |
