| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(c1c(n(c(=O)[nH]c1=O)CCC)N)C(=O)C[NH+](C)CCOc2ccccc2F |
| Molar mass | 450.25166 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.6638 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.596047 |
| InChI | InChI=1/C22H33FN5O4/c1-4-6-12-27(19-20(24)28(11-5-2)22(31)25-21(19)30)18(29)15-26(3)13-14-32-17-10-8-7-9-16(17)23/h7-10,26H,4-6,11-15,24H2,1-3H3,(H,25,30,31)/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1522.71649 |
| Input SMILES | CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)C[NH+](CCOc1ccccc1F)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C22H33FN5O4/c1-4-6-12-27(19-20(24)28(11-5-2)22(31)25-21(19)30)18(29)15-26(3)13-14-32-17-10-8-7-9-16(17)23/h7-10,26H,4-6,11-15,24H2,1-3H3,(H,25,30,31) |
| Total Energy | -1522.685462 |
| Entropy | 3.286232D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1522.684517 |
| Standard InChI Key | InChIKey=IDGVSRJEGRZPFW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN([C]1[C](N)N(CCC)C(=O)NC1=O)C(=O)C[NH](C)CCO[C]2[CH][CH][CH][CH][C]2F |
| SMILES | CCCCN([C]1[C](N)N(C(=O)NC1=O)CCC)C(=O)C[NH](CCO[C]1[CH][CH][CH][CH][C]1F)C |
| Gibbs energy | -1522.782496 |
| Thermal correction to Energy | 0.627076 |
| Thermal correction to Enthalpy | 0.62802 |
| Thermal correction to Gibbs energy | 0.530041 |
