| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CC[NH+](C2)C[C@@H](Cn3nc(nn3)c4ccc(cc4)C(=O)N)O |
| Molar mass | 379.18825 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1476 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.457542 |
| InChI | InChI=1/C20H23N6O2/c21-19(28)15-5-7-16(8-6-15)20-22-24-26(23-20)13-18(27)12-25-10-9-14-3-1-2-4-17(14)11-25/h1-8,18,25,27H,9-13H2,(H2,21,28)/t18-/m0/s1/f/h21H2 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1246.502296 |
| Input SMILES | O[C@H](Cn1nnc(n1)c1ccc(cc1)C(=O)N)C[NH+]1CCc2c(C1)cccc2 |
| Number of orbitals | 466 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C20H23N6O2/c21-19(28)15-5-7-16(8-6-15)20-22-24-26(23-20)13-18(27)12-25-10-9-14-3-1-2-4-17(14)11-25/h1-8,18,25,27H,9-13H2,(H2,21,28)/t18-/m0/s1 |
| Total Energy | -1246.47977 |
| Entropy | 2.678987D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1246.478826 |
| Standard InChI Key | InChIKey=RMRWXZVWFMVTNN-SFHVURJKSA-N |
| Final Isomeric SMILES | NC(=O)[C]1[CH][CH][C]([CH][CH]1)[C]2[N][N]N(C[C@@H](O)C[NH]3CC[C]4[CH][CH][CH][CH][C]4C3)[N]2 |
| SMILES | O[C@H](C[N]1[N][N][C]([N]1)[C]1[CH][CH][C]([CH][CH]1)C(=O)N)C[NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1 |
| Gibbs energy | -1246.5587 |
| Thermal correction to Energy | 0.480068 |
| Thermal correction to Enthalpy | 0.481012 |
| Thermal correction to Gibbs energy | 0.401138 |
