| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1nnnn1Cc2ccc(cc2)F)[NH+](Cc3cc4ccc(c(c4[nH]c3=O)C)C)C5CCCC5 |
| Molar mass | 489.27781 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.27847 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.639128 |
| InChI | InChI=1/C28H40FN6O/c1-4-25(27-31-32-33-35(27)16-20-10-13-23(29)14-11-20)34(24-7-5-6-8-24)17-22-15-21-12-9-18(2)19(3)26(21)30-28(22)36/h9-15,24-25,27-28,30-34,36H,4-8,16-17H2,1-3H3/t25-,27+,28+/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1580.254812 |
| Input SMILES | CC[C@@H](c1nnnn1Cc1ccc(cc1)F)[NH+](C1CCCC1)Cc1cc2ccc(c(c2[nH]c1=O)C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H40FN6O/c1-4-25(27-31-32-33-35(27)16-20-10-13-23(29)14-11-20)34(24-7-5-6-8-24)17-22-15-21-12-9-18(2)19(3)26(21)30-28(22)36/h9-15,24-25,27-28,30-34,36H,4-8,16-17H2,1-3H3/t25-,27+,28+/m0/s1 |
| Total Energy | -1580.224173 |
| Entropy | 3.203555D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1580.223229 |
| Standard InChI Key | InChIKey=MTLGEZDTWCJGHZ-KJYTXNCISA-N |
| Final Isomeric SMILES | CC[C@@H]([C@@H]1NNNN1Cc2ccc(F)cc2)[NH](CC3=Cc4ccc(C)c(C)c4N[C@@H]3O)C5CCCC5 |
| SMILES | CC[C@@H]([C@@H]1NNNN1Cc1ccc(cc1)F)[NH](C1CCCC1)CC1=Cc2ccc(c(c2N[C@@H]1O)C)C |
| Gibbs energy | -1580.318743 |
| Thermal correction to Energy | 0.669767 |
| Thermal correction to Enthalpy | 0.670711 |
| Thermal correction to Gibbs energy | 0.575197 |
