| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCCC[NH+]1CCCCNC(=O)NNC(=O)[C@@H](C)Oc2ccc(cc2)F |
| Molar mass | 395.24584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.41672 |
| Number of basis functions | 484 |
| Zero Point Vibrational Energy | 0.56223 |
| InChI | InChI=1/C20H32FN4O3/c1-15-7-3-5-13-25(15)14-6-4-12-22-20(27)24-23-19(26)16(2)28-18-10-8-17(21)9-11-18/h8-11,15-16,25H,3-7,12-14H2,1-2H3,(H,23,26)(H2,22,24,27)/t15-,16-/m1/s1/f/h22-24H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1317.075711 |
| Input SMILES | O=C(NNC(=O)[C@H](Oc1ccc(cc1)F)C)NCCCC[NH+]1CCCC[C@H]1C |
| Number of orbitals | 484 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C20H32FN4O3/c1-15-7-3-5-13-25(15)14-6-4-12-22-20(27)24-23-19(26)16(2)28-18-10-8-17(21)9-11-18/h8-11,15-16,25H,3-7,12-14H2,1-2H3,(H,23,26)(H2,22,24,27)/t15-,16-/m1/s1 |
| Total Energy | -1317.048643 |
| Entropy | 3.121315D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1317.047699 |
| Standard InChI Key | InChIKey=OLZCXSZMTPEHGK-HZPDHXFCSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCC[NH]1CCCCNC(=O)NNC(=O)[C@@H](C)O[C]2[CH][CH][C](F)[CH][CH]2 |
| SMILES | O=C(NNC(=O)[C@H](O[C]1[CH][CH][C]([CH][CH]1)F)C)NCCCC[NH]1CCCC[C@H]1C |
| Gibbs energy | -1317.140761 |
| Thermal correction to Energy | 0.589299 |
| Thermal correction to Enthalpy | 0.590243 |
| Thermal correction to Gibbs energy | 0.49718 |
