Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[NH+](C)[C@H](CNC(=O)C(=O)Nc1cccc2c1ccnc2)c3cccc(c3)F |
Molar mass | 381.17268 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 9.60364 |
Number of basis functions | 464 |
Zero Point Vibrational Energy | 0.440744 |
InChI | InChI=1/C21H22FN4O2/c1-26(2)19(14-5-3-7-16(22)11-14)13-24-20(27)21(28)25-18-8-4-6-15-12-23-10-9-17(15)18/h3-12,19,26H,13H2,1-2H3,(H,24,27)(H,25,28)/t19-/m1/s1/f/h24-25H |
Number of occupied orbitals | 100 |
Energy at 0K | -1274.390448 |
Input SMILES | C[NH+]([C@@H](c1cccc(c1)F)CNC(=O)C(=O)Nc1cccc2c1ccnc2)C |
Number of orbitals | 464 |
Number of virtual orbitals | 364 |
Standard InChI | InChI=1S/C21H22FN4O2/c1-26(2)19(14-5-3-7-16(22)11-14)13-24-20(27)21(28)25-18-8-4-6-15-12-23-10-9-17(15)18/h3-12,19,26H,13H2,1-2H3,(H,24,27)(H,25,28)/t19-/m1/s1 |
Total Energy | -1274.367094 |
Entropy | 2.750025D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1274.36615 |
Standard InChI Key | InChIKey=JXWVZNVWTWKYCX-LJQANCHMSA-N |
Final Isomeric SMILES | C[NH](C)[C@H](CNC(=O)C(=O)NC1=CC=C[C]2[CH][N][CH][CH][C]12)[C]3[CH][CH][CH][C](F)[CH]3 |
SMILES | C[NH]([C@@H]([C]1[CH][CH][CH][C]([CH]1)F)CNC(=O)[C]([NH][C]1=[CH][CH]=[CH][C]2[C]1[CH][CH][N][CH]2)=O)C |
Gibbs energy | -1274.448142 |
Thermal correction to Energy | 0.464098 |
Thermal correction to Enthalpy | 0.465042 |
Thermal correction to Gibbs energy | 0.38305 |