| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)N2CC[NH+](CC2)CCCNC(=O)c3cc4c([nH]c3=O)CCC4)F |
| Molar mass | 399.21963 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54188 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.524587 |
| InChI | InChI=1/C22H28FN4O2/c23-18-6-1-2-8-20(18)27-13-11-26(12-14-27)10-4-9-24-21(28)17-15-16-5-3-7-19(16)25-22(17)29/h1-2,6,8,15,26H,3-5,7,9-14H2,(H,24,28)(H,25,29)/f/h24-25H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1315.688946 |
| Input SMILES | O=C(c1cc2CCCc2[nH]c1=O)NCCC[NH+]1CCN(CC1)c1ccccc1F |
| Number of orbitals | 491 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C22H28FN4O2/c23-18-6-1-2-8-20(18)27-13-11-26(12-14-27)10-4-9-24-21(28)17-15-16-5-3-7-19(16)25-22(17)29/h1-2,6,8,15,26H,3-5,7,9-14H2,(H,24,28)(H,25,29) |
| Total Energy | -1315.664677 |
| Entropy | 2.810263D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1315.663733 |
| Standard InChI Key | InChIKey=FBAHMZAEKNOYLZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1N2CC[NH](CCCNC(=O)[C]3[CH]C4=C(CCC4)NC3=O)CC2 |
| SMILES | O=C([C]1[CH][C]2=C(N[C]1=O)CCC2)NCCC[NH]1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1315.747521 |
| Thermal correction to Energy | 0.548857 |
| Thermal correction to Enthalpy | 0.549801 |
| Thermal correction to Gibbs energy | 0.466013 |
