| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1)NC(=O)c3ccc(cc3)F |
| Molar mass | 397.16759 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.36715 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.441379 |
| InChI | InChI=1/C21H22FN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-10,12,18,23H,11H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t18-/m0/s1/f/h24-26H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1349.227988 |
| Input SMILES | Fc1ccc(cc1)C(=O)N[C@H](C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1)C(C)C |
| Number of orbitals | 479 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C21H22FN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-10,12,18,23H,11H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t18-/m0/s1 |
| Total Energy | -1349.202669 |
| Entropy | 2.910247D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1349.201725 |
| Standard InChI Key | InChIKey=FLPKYWBNEVAYKZ-SFHVURJKSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)[C]1[CH][CH][C](F)[CH][CH]1)C(=O)NNC(=O)C2=C3C=CC=C[C]3NC2 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C@H](C(=O)NNC(=O)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)C(C)C |
| Gibbs energy | -1349.288494 |
| Thermal correction to Energy | 0.466698 |
| Thermal correction to Enthalpy | 0.467643 |
| Thermal correction to Gibbs energy | 0.380873 |
