| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H](c4ccccc4)[NH3+] |
| Molar mass | 448.20971 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.08908 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.516899 |
| InChI | InChI=1/C23H26N7O3/c1-4-30-17-12-18(32-13-15(24)14-8-6-5-7-9-14)26-16(10-11-23(2,3)31)19(17)27-22(30)20-21(25)29-33-28-20/h5-9,12,15,31H,4,13H2,1-3,24H3,(H2,25,29)/t15-/m1/s1/f/h25H2 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1490.980826 |
| Input SMILES | CCn1c(nc2c1cc(OC[C@H](c1ccccc1)[NH3+])nc2C#CC(O)(C)C)c1nonc1N |
| Number of orbitals | 547 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H26N7O3/c1-4-30-17-12-18(32-13-15(24)14-8-6-5-7-9-14)26-16(10-11-23(2,3)31)19(17)27-22(30)20-21(25)29-33-28-20/h5-9,12,15,31H,4,13H2,1-3,24H3,(H2,25,29)/t15-/m1/s1 |
| Total Energy | -1490.951345 |
| Entropy | 3.221969D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1490.950401 |
| Standard InChI Key | InChIKey=PTLWJHJJFMWSNT-OAHLLOKOSA-N |
| Final Isomeric SMILES | CCN1[C]2[CH][C]([N][C](C#CC(C)(C)O)[C]2[N][C]1[C]3[N]O[N][C]3N)OC[C@@H]([NH3])[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCN1[C]([N][C]2[C]1[CH][C]([N][C]2C#CC(O)(C)C)OC[C@H]([C]1[CH][CH][CH][CH][CH]1)[NH3])[C]1[N]O[N][C]1N |
| Gibbs energy | -1491.046464 |
| Thermal correction to Energy | 0.546381 |
| Thermal correction to Enthalpy | 0.547325 |
| Thermal correction to Gibbs energy | 0.451262 |
