| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1nnc(s1)NC(=O)N2CCNC(=O)C2 |
| Molar mass | 283.1103 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.99496 |
| Number of basis functions | 323 |
| Zero Point Vibrational Energy | 0.31553 |
| InChI | InChI=1/C11H17N5O2S/c1-11(2,3)8-14-15-9(19-8)13-10(18)16-5-4-12-7(17)6-16/h4-6H2,1-3H3,(H,12,17)(H,13,15,18)/f/h12-13H |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1245.628859 |
| Input SMILES | O=C1NCCN(C1)C(=O)Nc1nnc(s1)C(C)(C)C |
| Number of orbitals | 323 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C11H17N5O2S/c1-11(2,3)8-14-15-9(19-8)13-10(18)16-5-4-12-7(17)6-16/h4-6H2,1-3H3,(H,12,17)(H,13,15,18) |
| Total Energy | -1245.610861 |
| Entropy | 2.272950D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1245.609916 |
| Standard InChI Key | InChIKey=WUJYINCFHNEDMW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)c1sc(NC(=O)N2CCNC(=O)C2)nn1 |
| SMILES | O=C(N1CC[NH][C](=O)C1)N[C]1=NN=C(S1)C(C)(C)C |
| Gibbs energy | -1245.677684 |
| Thermal correction to Energy | 0.333528 |
| Thermal correction to Enthalpy | 0.334472 |
| Thermal correction to Gibbs energy | 0.266705 |
