| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Cn1c(c(c(=O)[nH]c1=O)N(CC(C)C)C(=O)Cn2cnc3ccccc3c2=O)N |
| Molar mass | 440.2172 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.20039 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.534401 |
| InChI | InChI=1/C22H28N6O4/c1-13(2)9-27(18-19(23)28(10-14(3)4)22(32)25-20(18)30)17(29)11-26-12-24-16-8-6-5-7-15(16)21(26)31/h5-8,12-14H,9-11,23H2,1-4H3,(H,25,30,32)/f/h25H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1475.120056 |
| Input SMILES | CC(CN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)Cn1cnc2c(c1=O)cccc2)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C22H28N6O4/c1-13(2)9-27(18-19(23)28(10-14(3)4)22(32)25-20(18)30)17(29)11-26-12-24-16-8-6-5-7-15(16)21(26)31/h5-8,12-14H,9-11,23H2,1-4H3,(H,25,30,32) |
| Total Energy | -1475.091329 |
| Entropy | 3.100654D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1475.090385 |
| Standard InChI Key | InChIKey=FMAXECBCDBIWNM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CN1[C](N)[C](N(CC(C)C)C(=O)CN2C=N[C]3[CH][CH][CH][CH][C]3C2=O)C(=O)NC1=O |
| SMILES | CC(CN([C]1[C](N)N(C(=O)NC1=O)CC(C)C)C(=O)CN1C=N[C]2[C]([CH][CH][CH][CH]2)C1=O)C |
| Gibbs energy | -1475.182831 |
| Thermal correction to Energy | 0.563128 |
| Thermal correction to Enthalpy | 0.564072 |
| Thermal correction to Gibbs energy | 0.471625 |
