| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)c1cc(ccc1Cl)NC(=O)N2CCc3c([nH+]c[nH]3)[C@@H]2c4cccnc4 |
| Molar mass | 412.11764 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67085 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.407531 |
| InChI | InChI=1/C20H19ClN5O3/c1-29-19(27)14-9-13(4-5-15(14)21)25-20(28)26-8-6-16-17(24-11-23-16)18(26)12-3-2-7-22-10-12/h2-5,7,9-11,18,23-24H,6,8H2,1H3,(H,25,28)/t18-/m0/s1/f/h25H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1724.163291 |
| Input SMILES | COC(=O)c1cc(ccc1Cl)NC(=O)N1CCc2c([C@@H]1c1cccnc1)[nH+]c[nH]2 |
| Number of orbitals | 477 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C20H19ClN5O3/c1-29-19(27)14-9-13(4-5-15(14)21)25-20(28)26-8-6-16-17(24-11-23-16)18(26)12-3-2-7-22-10-12/h2-5,7,9-11,18,23-24H,6,8H2,1H3,(H,25,28)/t18-/m0/s1 |
| Total Energy | -1724.139672 |
| Entropy | 2.767634D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1724.138727 |
| Standard InChI Key | InChIKey=FILLBMMIQWMMCX-SFHVURJKSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][C]([CH][CH][C]1Cl)NC(=O)N2CCC3=C(N[CH]N3)[C@@H]2[C]4[CH][CH][CH][N][CH]4 |
| SMILES | COC(=O)[C]1[CH][C]([CH][CH][C]1Cl)NC(=O)N1CCC2=C([C@@H]1[C]1[CH][CH][CH][N][CH]1)[NH][CH][NH]2 |
| Gibbs energy | -1724.221244 |
| Thermal correction to Energy | 0.43115 |
| Thermal correction to Enthalpy | 0.432094 |
| Thermal correction to Gibbs energy | 0.349578 |
