| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cc(cn2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)[NH3+] |
| Molar mass | 407.18719 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.33207 |
| Number of basis functions | 511 |
| Zero Point Vibrational Energy | 0.476258 |
| InChI | InChI=1/C26H23N4O/c27-24(10-18-9-21-3-1-2-4-26(21)30-13-18)17-31-25-12-23(15-29-16-25)19-5-6-22-14-28-8-7-20(22)11-19/h1-9,11-16,24H,10,17H2,27H3/t24-/m0/s1 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1289.957432 |
| Input SMILES | [NH3+][C@@H](Cc1cnc2c(c1)cccc2)COc1cncc(c1)c1ccc2c(c1)ccnc2 |
| Number of orbitals | 511 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C26H23N4O/c27-24(10-18-9-21-3-1-2-4-26(21)30-13-18)17-31-25-12-23(15-29-16-25)19-5-6-22-14-28-8-7-20(22)11-19/h1-9,11-16,24H,10,17H2,27H3/t24-/m0/s1 |
| Total Energy | -1289.93415 |
| Entropy | 2.743317D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1289.933206 |
| Standard InChI Key | InChIKey=ZVEFWNXKXFXCEO-DEOSSOPVSA-N |
| Final Isomeric SMILES | [NH3][C@H](CO[C]1[CH][N][CH][C]([CH]1)[C]2[CH][C]3[CH][CH][N][CH][C]3C=C2)C[C]4[CH][C]5C=CC=C[C]5N=C4 |
| SMILES | [NH3][C@@H](C[C]1[CH]=[N][C]2[C]([CH]1)[CH]=[CH][CH]=[CH]2)CO[C]1[CH][N][CH][C]([CH]1)[C]1[CH]=[CH][C]2[C]([CH]1)[CH][CH][N][CH]2 |
| Gibbs energy | -1290.014998 |
| Thermal correction to Energy | 0.49954 |
| Thermal correction to Enthalpy | 0.500485 |
| Thermal correction to Gibbs energy | 0.418692 |
