| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)NNC(=O)[C@H]3CN(c4ccccc4O3)C(=O)C |
| Molar mass | 450.17033 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12066 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.475677 |
| InChI | InChI=1/C24H23FN4O4/c1-14-12-19(15(2)29(14)18-10-8-17(25)9-11-18)23(31)26-27-24(32)22-13-28(16(3)30)20-6-4-5-7-21(20)33-22/h4-12,22H,13H2,1-3H3,(H,26,31)(H,27,32)/t22-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1538.455335 |
| Input SMILES | O=C([C@@H]1Oc2ccccc2N(C1)C(=O)C)NNC(=O)c1cc(n(c1C)c1ccc(cc1)F)C |
| Number of orbitals | 541 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H23FN4O4/c1-14-12-19(15(2)29(14)18-10-8-17(25)9-11-18)23(31)26-27-24(32)22-13-28(16(3)30)20-6-4-5-7-21(20)33-22/h4-12,22H,13H2,1-3H3,(H,26,31)(H,27,32)/t22-/m1/s1 |
| Total Energy | -1538.42729 |
| Entropy | 3.104578D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1538.426346 |
| Standard InChI Key | InChIKey=FZHPGACOQBYPIF-JOCHJYFZSA-N |
| Final Isomeric SMILES | C[C]1[C](C=C(C)N1[C]2[CH][CH][C](F)[CH][CH]2)C(=O)NNC(=O)[C@H]3CN([C]4[CH][CH][CH][CH][C]4O3)C(C)=O |
| SMILES | O=C([C@H]1CN(C(=O)C)[C]2[C]([CH][CH][CH][CH]2)O1)NNC(=O)[C]1[CH]=C(N([C]1C)[C]1[CH][CH][C]([CH][CH]1)F)C |
| Gibbs energy | -1538.518909 |
| Thermal correction to Energy | 0.503722 |
| Thermal correction to Enthalpy | 0.504666 |
| Thermal correction to Gibbs energy | 0.412103 |
