| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CCc1ccccc1)NC(=O)[C@@H]2N[C@@H](NO2)CC3=c4ccccc4=[NH+]C3 |
| Molar mass | 379.2134 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.92796 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.503814 |
| InChI | InChI=1/C22H27N4O2/c1-15(11-12-16-7-3-2-4-8-16)24-21(27)22-25-20(26-28-22)13-17-14-23-19-10-6-5-9-18(17)19/h2-10,15,20,22-23,25-26H,11-14H2,1H3,(H,24,27)/t15-,20+,22-/m1/s1/f/h24H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1215.590563 |
| Input SMILES | C[C@@H](NC(=O)[C@H]1ON[C@H](N1)CC1=c2ccccc2=[NH+]C1)CCc1ccccc1 |
| Number of orbitals | 474 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C22H27N4O2/c1-15(11-12-16-7-3-2-4-8-16)24-21(27)22-25-20(26-28-22)13-17-14-23-19-10-6-5-9-18(17)19/h2-10,15,20,22-23,25-26H,11-14H2,1H3,(H,24,27)/t15-,20+,22-/m1/s1 |
| Total Energy | -1215.566691 |
| Entropy | 2.844575D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1215.565747 |
| Standard InChI Key | InChIKey=HJEYRGIUZIGGPU-UPKQVVFYSA-N |
| Final Isomeric SMILES | C[C@H](CC[C]1[CH][CH][CH][CH][CH]1)NC(=O)[C@@H]2N[C@H](CC3=C4C=CC=C[C]4NC3)NO2 |
| SMILES | C[C@@H]([NH][C](=O)[C@H]1ON[C@H](N1)CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)CC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1215.650558 |
| Thermal correction to Energy | 0.527686 |
| Thermal correction to Enthalpy | 0.52863 |
| Thermal correction to Gibbs energy | 0.443819 |
