| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1nnc2n1CC[NH+](CC2)Cc3ccccc3O)NC(=O)c4cccnc4 |
| Molar mass | 393.2039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95739 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.487705 |
| InChI | InChI=1/C21H25N6O2/c1-15(23-21(29)16-6-4-9-22-13-16)20-25-24-19-8-10-26(11-12-27(19)20)14-17-5-2-3-7-18(17)28/h2-7,9,13,15,26,28H,8,10-12,14H2,1H3,(H,23,29)/t15-/m0/s1/f/h23H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1285.516672 |
| Input SMILES | O=C(c1cccnc1)N[C@H](c1nnc2n1CC[NH+](CC2)Cc1ccccc1O)C |
| Number of orbitals | 485 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C21H25N6O2/c1-15(23-21(29)16-6-4-9-22-13-16)20-25-24-19-8-10-26(11-12-27(19)20)14-17-5-2-3-7-18(17)28/h2-7,9,13,15,26,28H,8,10-12,14H2,1H3,(H,23,29)/t15-/m0/s1 |
| Total Energy | -1285.492865 |
| Entropy | 2.748616D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1285.491921 |
| Standard InChI Key | InChIKey=RAMIHULKXBBWAD-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)[C]1[CH][CH][CH][N][CH]1)[C]2[N]N=C3CC[NH](CCN23)C[C]4[CH][CH][CH][CH][C]4O |
| SMILES | O=C([C]1[CH][CH][CH][N][CH]1)N[C@H]([C]1[N][N]=C2N1CC[NH](CC2)C[C]1[CH][CH][CH][CH][C]1O)C |
| Gibbs energy | -1285.573871 |
| Thermal correction to Energy | 0.511512 |
| Thermal correction to Enthalpy | 0.512456 |
| Thermal correction to Gibbs energy | 0.430506 |
