| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1N2[C@H](N=C([C@@H](C2=O)[C@@H]3[C@@H]4C(=c5ccccc5=[NH+]4)CCN3)O)O |
| Molar mass | 391.17702 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.67899 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.461141 |
| InChI | InChI=1/C22H23N4O3/c1-12-6-2-5-9-16(12)26-21(28)17(20(27)25-22(26)29)19-18-14(10-11-23-19)13-7-3-4-8-15(13)24-18/h2-9,17-19,22-24,29H,10-11H2,1H3,(H,25,27)/t17-,18-,19+,22-/m0/s1/f/h27H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1288.227458 |
| Input SMILES | OC1=N[C@H](O)N(C(=O)[C@H]1[C@H]1NCCC2=c3c(=[NH+][C@H]12)cccc3)c1ccccc1C |
| Number of orbitals | 481 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C22H23N4O3/c1-12-6-2-5-9-16(12)26-21(28)17(20(27)25-22(26)29)19-18-14(10-11-23-19)13-7-3-4-8-15(13)24-18/h2-9,17-19,22-24,29H,10-11H2,1H3,(H,25,27)/t17-,18-,19+,22-/m0/s1 |
| Total Energy | -1288.204763 |
| Entropy | 2.586986D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1288.203819 |
| Standard InChI Key | InChIKey=NHDSXILQXBUPDC-VWNVYAMZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1N2[C@@H](O)N=C(O)[C@H]([C@H]3NCCC4=C5C=CC=C[C]5N[C@H]34)C2=O |
| SMILES | OC1=N[C@H](O)N(C(=O)[C@H]1[C@H]1NCCC2=[C]3[C]([NH][C@H]12)[CH]=[CH][CH]=[CH]3)[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1288.28095 |
| Thermal correction to Energy | 0.483835 |
| Thermal correction to Enthalpy | 0.48478 |
| Thermal correction to Gibbs energy | 0.407649 |
