| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1C)NC(=O)[C@H]2[NH2+]C(C)(C)C(=O)N |
| Molar mass | 262.15555 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.31304 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.358127 |
| InChI | InChI=1/C14H20N3O2/c1-7-5-6-9-10(8(7)2)16-12(18)11(9)17-14(3,4)13(15)19/h5-6,11H,17H2,1-4H3,(H2,15,19)(H,16,18)/t11-/m0/s1/f/h16H,15H2 |
| Number of occupied orbitals | 70 |
| Energy at 0K | -854.355002 |
| Input SMILES | O=C1Nc2c([C@@H]1[NH2+]C(C(=O)N)(C)C)ccc(c2C)C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 255 |
| Standard InChI | InChI=1S/C14H20N3O2/c1-7-5-6-9-10(8(7)2)16-12(18)11(9)17-14(3,4)13(15)19/h5-6,11H,17H2,1-4H3,(H2,15,19)(H,16,18)/t11-/m0/s1 |
| Total Energy | -854.336775 |
| Entropy | 2.211873D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -854.335831 |
| Standard InChI Key | InChIKey=HPMKUBMQUGOCCY-NSHDSACASA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2[C](NC(=O)[C@H]2[NH2]C(C)(C)C(N)=O)[C]1C |
| SMILES | O=C1N[C]2[C]([CH][CH][C]([C]2C)C)[C@@H]1[NH2]C([C]([NH2])=O)(C)C |
| Gibbs energy | -854.401778 |
| Thermal correction to Energy | 0.376354 |
| Thermal correction to Enthalpy | 0.377298 |
| Thermal correction to Gibbs energy | 0.311351 |
