| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1nc([nH]n1)NC(=O)[C@@H]2CCCN(C2)C(=O)C3CC3 |
| Molar mass | 263.13822 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.39252 |
| Number of basis functions | 319 |
| Zero Point Vibrational Energy | 0.324411 |
| InChI | InChI=1/C12H17N5O2/c18-10(15-12-13-7-14-16-12)9-2-1-5-17(6-9)11(19)8-3-4-8/h7-9H,1-6H2,(H2,13,14,15,16,18)/t9-/m1/s1/f/h15-16H |
| Number of occupied orbitals | 70 |
| Energy at 0K | -885.969459 |
| Input SMILES | O=C([C@@H]1CCCN(C1)C(=O)C1CC1)Nc1ncn[nH]1 |
| Number of orbitals | 319 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C12H17N5O2/c18-10(15-12-13-7-14-16-12)9-2-1-5-17(6-9)11(19)8-3-4-8/h7-9H,1-6H2,(H2,13,14,15,16,18)/t9-/m1/s1 |
| Total Energy | -885.953552 |
| Entropy | 2.135033D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -885.952607 |
| Standard InChI Key | InChIKey=GSEGZGGITBUGEX-SECBINFHSA-N |
| Final Isomeric SMILES | O=C(N[C]1[N]C=NN1)[C@@H]2CCCN(C2)C(=O)C3CC3 |
| SMILES | O=C([C@@H]1CCCN(C1)C(=O)C1CC1)N[C]1[NH]N=[CH][N]1 |
| Gibbs energy | -886.016263 |
| Thermal correction to Energy | 0.340318 |
| Thermal correction to Enthalpy | 0.341262 |
| Thermal correction to Gibbs energy | 0.277607 |
