| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(nc(o1)CC[NH3+])C(=O)N[C@@H]2CCCCNC2=O |
| Molar mass | 267.14572 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5827 |
| Number of basis functions | 323 |
| Zero Point Vibrational Energy | 0.351088 |
| InChI | InChI=1/C12H19N4O3/c13-5-4-10-15-9(7-19-10)12(18)16-8-3-1-2-6-14-11(8)17/h7-8H,1-6H2,13H3,(H,14,17)(H,16,18)/t8-/m1/s1/f/h14,16H |
| Number of occupied orbitals | 71 |
| Energy at 0K | -907.331515 |
| Input SMILES | [NH3+]CCc1occ(n1)C(=O)N[C@@H]1CCCCNC1=O |
| Number of orbitals | 323 |
| Number of virtual orbitals | 252 |
| Standard InChI | InChI=1S/C12H19N4O3/c13-5-4-10-15-9(7-19-10)12(18)16-8-3-1-2-6-14-11(8)17/h7-8H,1-6H2,13H3,(H,14,17)(H,16,18)/t8-/m1/s1 |
| Total Energy | -907.314163 |
| Entropy | 2.211404D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -907.313219 |
| Standard InChI Key | InChIKey=SYIMCVRTARHDDA-MRVPVSSYSA-N |
| Final Isomeric SMILES | [NH3]CCc1occ(n1)C(=O)N[C@@H]2CCCCNC2=O |
| SMILES | [NH3]CCc1occ(n1)[C]([NH][C@@H]1CCCC[NH][C]1=O)=O |
| Gibbs energy | -907.379152 |
| Thermal correction to Energy | 0.368439 |
| Thermal correction to Enthalpy | 0.369383 |
| Thermal correction to Gibbs energy | 0.30345 |
