| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)n1c(nnn1)[C@@H](c2cc3cccc(c3[nH]c2=O)C)[NH+]4CCN(CC4)c5ccc(cc5)F |
| Molar mass | 490.27306 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19738 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.625262 |
| InChI | InChI=1/C27H33FN7O/c1-5-27(3,4)35-25(30-31-32-35)24(22-17-19-8-6-7-18(2)23(19)29-26(22)36)34-15-13-33(14-16-34)21-11-9-20(28)10-12-21/h6-12,17,24,34H,5,13-16H2,1-4H3,(H,29,36)/t24-/m1/s1/f/h29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1596.243232 |
| Input SMILES | CCC(n1nnnc1[C@@H](c1cc2cccc(c2[nH]c1=O)C)[NH+]1CCN(CC1)c1ccc(cc1)F)(C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H33FN7O/c1-5-27(3,4)35-25(30-31-32-35)24(22-17-19-8-6-7-18(2)23(19)29-26(22)36)34-15-13-33(14-16-34)21-11-9-20(28)10-12-21/h6-12,17,24,34H,5,13-16H2,1-4H3,(H,29,36)/t24-/m1/s1 |
| Total Energy | -1596.21291 |
| Entropy | 3.204595D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1596.211966 |
| Standard InChI Key | InChIKey=SJPGOOOHYODBFP-XMMPIXPASA-N |
| Final Isomeric SMILES | CCC(C)(C)N1[N][N][N][C]1[C@H]([NH]2CCN(CC2)[C]3[CH][CH][C](F)[CH][CH]3)C4=C[C]5[CH][CH][CH][C](C)[C]5N[C]4[O] |
| SMILES | CCC([N]1[N][N][N][C]1[C@@H](C1=[CH][C]2[CH][CH][CH][C]([C]2N[C]1[O])C)[NH]1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)F)(C)C |
| Gibbs energy | -1596.307511 |
| Thermal correction to Energy | 0.655584 |
| Thermal correction to Enthalpy | 0.656528 |
| Thermal correction to Gibbs energy | 0.560983 |
