| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2ccccc2)C)[C@@H]3C(=O)NCC[NH+]3Cc4nc(no4)c5cccc(c5)C(F)(F)F |
| Molar mass | 497.19128 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69807 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.50963 |
| InChI | InChI=1/C25H26F3N6O2/c1-15-21(16(2)34(31-15)19-9-4-3-5-10-19)22-24(35)29-11-12-33(22)14-20-30-23(32-36-20)17-7-6-8-18(13-17)25(26,27)28/h3-10,13,22-23,32-33H,11-12,14H2,1-2H3,(H,29,35)/t22-,23+/m1/s1/f/h29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1734.674639 |
| Input SMILES | Cc1nn(c(c1[C@@H]1C(=O)NCC[NH+]1Cc1onc(n1)c1cccc(c1)C(F)(F)F)C)c1ccccc1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C25H26F3N6O2/c1-15-21(16(2)34(31-15)19-9-4-3-5-10-19)22-24(35)29-11-12-33(22)14-20-30-23(32-36-20)17-7-6-8-18(13-17)25(26,27)28/h3-10,13,22-23,32-33H,11-12,14H2,1-2H3,(H,29,35)/t22-,23+/m1/s1 |
| Total Energy | -1734.645074 |
| Entropy | 3.345799D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1734.64413 |
| Standard InChI Key | InChIKey=ULVWYNDDNNTGOP-PKTZIBPZSA-N |
| Final Isomeric SMILES | Cc1nn(c(C)c1[C@H]2[NH](CCNC2=O)CC3=N[C@@H](NO3)c4cccc(c4)C(F)(F)F)c5ccccc5 |
| SMILES | O=C1NCC[NH]([C@@H]1c1c(C)nn(c1C)c1ccccc1)CC1=N[C@@H](NO1)c1cccc(c1)C(F)(F)F |
| Gibbs energy | -1734.743885 |
| Thermal correction to Energy | 0.539194 |
| Thermal correction to Enthalpy | 0.540139 |
| Thermal correction to Gibbs energy | 0.440384 |
