| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1nc2cc(ccc2c(=O)n1C)Cl)N(CCCCCC[NH3+])C(=O)COc3ccccc3 |
| Molar mass | 471.21629 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.29833 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.590498 |
| InChI | InChI=1/C25H32ClN4O3/c1-18(24-28-22-16-19(26)12-13-21(22)25(32)29(24)2)30(15-9-4-3-8-14-27)23(31)17-33-20-10-6-5-7-11-20/h5-7,10-13,16,18H,3-4,8-9,14-15,17H2,1-2,27H3/t18-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1866.425911 |
| Input SMILES | [NH3+]CCCCCCN([C@H](c1nc2cc(Cl)ccc2c(=O)n1C)C)C(=O)COc1ccccc1 |
| Number of orbitals | 563 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C25H32ClN4O3/c1-18(24-28-22-16-19(26)12-13-21(22)25(32)29(24)2)30(15-9-4-3-8-14-27)23(31)17-33-20-10-6-5-7-11-20/h5-7,10-13,16,18H,3-4,8-9,14-15,17H2,1-2,27H3/t18-/m0/s1 |
| Total Energy | -1866.394793 |
| Entropy | 3.413181D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1866.393849 |
| Standard InChI Key | InChIKey=UHTYPLGAYLKXKE-SFHVURJKSA-N |
| Final Isomeric SMILES | C[C@H](N(CCCCCC[NH3])C(=O)CO[C]1[CH][CH][CH][CH][CH]1)C2=N[C]3[CH][C](Cl)[CH][CH][C]3C(=O)N2C |
| SMILES | [NH3]CCCCCCN([C@H](C1=N[C]2[CH][C]([CH][CH][C]2C(=O)N1C)Cl)C)C(=O)CO[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1866.495613 |
| Thermal correction to Energy | 0.621616 |
| Thermal correction to Enthalpy | 0.62256 |
| Thermal correction to Gibbs energy | 0.520796 |
