| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)OC)C(=O)N2CC[C@@]3(C2)/C(=[NH+]/C4CCCC4)/Nc5ccccc5CN3 |
| Molar mass | 449.25527 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20255 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.609712 |
| InChI | InChI=1/C26H33N4O3/c1-32-20-11-12-21(23(15-20)33-2)24(31)30-14-13-26(17-30)25(28-19-8-4-5-9-19)29-22-10-6-3-7-18(22)16-27-26/h3,6-7,10-12,15,19,27-29H,4-5,8-9,13-14,16-17H2,1-2H3/t26-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1445.364806 |
| Input SMILES | COc1ccc(c(c1)OC)C(=O)N1CC[C@]2(C1)NCc1c(N/C/2=[NH+]\C2CCCC2)cccc1 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C26H33N4O3/c1-32-20-11-12-21(23(15-20)33-2)24(31)30-14-13-26(17-30)25(28-19-8-4-5-9-19)29-22-10-6-3-7-18(22)16-27-26/h3,6-7,10-12,15,19,27-29H,4-5,8-9,13-14,16-17H2,1-2H3/t26-/m1/s1 |
| Total Energy | -1445.336281 |
| Entropy | 3.098474D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1445.335337 |
| Standard InChI Key | InChIKey=XXTWGWOZTXYVHI-AREMUKBSSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)C(=O)N2CC[C@]3(C2)NC[C]4[CH][CH][CH][CH][C]4N[C]3NC5CCCC5 |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)C(=O)N1CC[C@]2(C1)NC[C]1[C]([CH][CH][CH][CH]1)[NH][C]2[NH]C1CCCC1 |
| Gibbs energy | -1445.427718 |
| Thermal correction to Energy | 0.638238 |
| Thermal correction to Enthalpy | 0.639182 |
| Thermal correction to Gibbs energy | 0.546801 |
