| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)Cn2c(nnn2)C[NH+](Cc3ccc(cc3)F)Cc4cc5cc6c(cc5[nH]c4=O)OCO6 |
| Molar mass | 489.16866 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.69316 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.490985 |
| InChI | InChI=1/C25H30FN6O4/c26-19-5-3-16(4-6-19)11-31(14-24-28-29-30-32(24)13-20-2-1-7-34-20)12-18-8-17-9-22-23(36-15-35-22)10-21(17)27-25(18)33/h1-9,17,21,23-24,28-31H,10-15H2,(H,27,33)/t17-,21-,23+,24-/m0/s1/f/h27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1684.337417 |
| Input SMILES | Fc1ccc(cc1)C[NH+](Cc1cc2cc3OCOc3cc2[nH]c1=O)Cc1nnnn1Cc1ccco1 |
| Number of orbitals | 584 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C25H30FN6O4/c26-19-5-3-16(4-6-19)11-31(14-24-28-29-30-32(24)13-20-2-1-7-34-20)12-18-8-17-9-22-23(36-15-35-22)10-21(17)27-25(18)33/h1-9,17,21,23-24,28-31H,10-15H2,(H,27,33)/t17-,21-,23+,24-/m0/s1 |
| Total Energy | -1684.309991 |
| Entropy | 3.127251D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1684.309047 |
| Standard InChI Key | InChIKey=BXNZEJVJYPFGEP-DNRQBCDUSA-N |
| Final Isomeric SMILES | Fc1ccc(C[NH](C[C@H]2NNNN2Cc3occc3)CC4=C[C@H]5C=C6OCO[C@@H]6C[C@@H]5NC4=O)cc1 |
| SMILES | Fc1ccc(cc1)C[NH](CC1=C[C@H]2C=C3OCO[C@@H]3C[C@@H]2NC1=O)C[C@H]1NNNN1Cc1ccco1 |
| Gibbs energy | -1684.402286 |
| Thermal correction to Energy | 0.518411 |
| Thermal correction to Enthalpy | 0.519356 |
| Thermal correction to Gibbs energy | 0.426117 |
