| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2=[NH+]C(=O)[C@@H](C=c2c1)[C@@H]([C@@H]3N=NNN3C(C)(C)C)[NH+]4CCN(CC4)c5ccc(cc5)F |
| Molar mass | 493.29654 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.53286 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.662543 |
| InChI | InChI=1/C27H41FN7O/c1-5-18-6-11-23-19(16-18)17-22(26(36)29-23)24(25-30-31-32-35(25)27(2,3)4)34-14-12-33(13-15-34)21-9-7-20(28)8-10-21/h7-10,16,19,22-25,34H,5-6,11-15,17H2,1-4H3,(H,29,36)(H,30,32)/t19-,22-,23+,24-,25+/m0/s1/f/h29,32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1597.57051 |
| Input SMILES | CCc1ccc2=[NH+]C(=O)[C@@H](C=c2c1)[C@@H]([C@@H]1N=NNN1C(C)(C)C)[NH+]1CCN(CC1)c1ccc(cc1)F |
| Number of orbitals | 612 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C27H41FN7O/c1-5-18-6-11-23-19(16-18)17-22(26(36)29-23)24(25-30-31-32-35(25)27(2,3)4)34-14-12-33(13-15-34)21-9-7-20(28)8-10-21/h7-10,16,19,22-25,34H,5-6,11-15,17H2,1-4H3,(H,29,36)(H,30,32)/t19-,22-,23+,24-,25+/m0/s1 |
| Total Energy | -1597.539694 |
| Entropy | 3.193527D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1597.53875 |
| Standard InChI Key | InChIKey=NRKQHYPPPKNUJU-WLXSAPIGSA-N |
| Final Isomeric SMILES | CCC1=C[C@H]2C[C@@H]([C@@H]([C@@H]3N=NNN3C(C)(C)C)[NH]4CCN(CC4)c5ccc(F)cc5)C(=O)N[C@@H]2CC1 |
| SMILES | CCC1=C[C@@H]2[C@@H](CC1)NC(=O)[C@@H](C2)[C@@H]([C@@H]1N=NNN1C(C)(C)C)[NH]1CCN(CC1)c1ccc(cc1)F |
| Gibbs energy | -1597.633965 |
| Thermal correction to Energy | 0.693359 |
| Thermal correction to Enthalpy | 0.694303 |
| Thermal correction to Gibbs energy | 0.599088 |
