| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1nc2c(o1)NC(=C(C23CC[NH2+]CC3)C#N)N |
| Molar mass | 260.15114 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94434 |
| Number of basis functions | 321 |
| Zero Point Vibrational Energy | 0.339969 |
| InChI | InChI=1/C13H18N5O/c1-2-9-17-10-12(19-9)18-11(15)8(7-14)13(10)3-5-16-6-4-13/h18H,2-6,15-16H2,1H3 |
| Number of occupied orbitals | 69 |
| Energy at 0K | -849.328453 |
| Input SMILES | N#CC1=C(N)Nc2c(C31CC[NH2+]CC3)nc(o2)CC |
| Number of orbitals | 321 |
| Number of virtual orbitals | 252 |
| Standard InChI | InChI=1S/C13H18N5O/c1-2-9-17-10-12(19-9)18-11(15)8(7-14)13(10)3-5-16-6-4-13/h18H,2-6,15-16H2,1H3 |
| Total Energy | -849.312334 |
| Entropy | 2.028845D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -849.31139 |
| Standard InChI Key | InChIKey=GSGYBOBLSIVMBR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCc1oc2NC(=C(C#N)C3(CC[NH2]CC3)c2n1)N |
| SMILES | N#CC1=C(N)Nc2c(C31CC[NH2]CC3)nc(o2)CC |
| Gibbs energy | -849.37188 |
| Thermal correction to Energy | 0.356088 |
| Thermal correction to Enthalpy | 0.357032 |
| Thermal correction to Gibbs energy | 0.296542 |
