| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Nc2nnc(o2)c3coc(n3)[C@H](Cc4ccc(cc4)O)[NH3+] |
| Molar mass | 364.14096 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.44527 |
| Number of basis functions | 441 |
| Zero Point Vibrational Energy | 0.385423 |
| InChI | InChI=1/C19H18N5O3/c20-15(10-12-6-8-14(25)9-7-12)17-22-16(11-26-17)18-23-24-19(27-18)21-13-4-2-1-3-5-13/h1-9,11,15,25H,10H2,20H3,(H,21,24)/t15-/m0/s1/f/h21H |
| Number of occupied orbitals | 95 |
| Energy at 0K | -1226.169026 |
| Input SMILES | Oc1ccc(cc1)C[C@@H](c1occ(n1)c1nnc(o1)Nc1ccccc1)[NH3+] |
| Number of orbitals | 441 |
| Number of virtual orbitals | 346 |
| Standard InChI | InChI=1S/C19H18N5O3/c20-15(10-12-6-8-14(25)9-7-12)17-22-16(11-26-17)18-23-24-19(27-18)21-13-4-2-1-3-5-13/h1-9,11,15,25H,10H2,20H3,(H,21,24)/t15-/m0/s1 |
| Total Energy | -1226.147427 |
| Entropy | 2.641623D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1226.146482 |
| Standard InChI Key | InChIKey=HILPKVULUCJHSP-HNNXBMFYSA-N |
| Final Isomeric SMILES | [NH3][C@@H](C[C]1[CH][CH][C](O)[CH][CH]1)c2occ(n2)C3=N[N][C](N[C]4[CH][CH][CH][CH][CH]4)O3 |
| SMILES | [NH3][C@H](C1=[N][C](=CO1)C1=N[N][C](O1)N[C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][C]([CH][CH]1)O |
| Gibbs energy | -1226.225242 |
| Thermal correction to Energy | 0.407022 |
| Thermal correction to Enthalpy | 0.407967 |
| Thermal correction to Gibbs energy | 0.329206 |
