| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(o1)C)c2cc(c3cnn(c3n2)C(C)C)C(=O)O[C@H](C(C)C)C(=O)NC(=O)N |
| Molar mass | 441.20122 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.50758 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.515656 |
| InChI | InChI=1/C22H27N5O5/c1-10(2)18(20(28)26-22(23)30)32-21(29)15-8-17(14-7-12(5)31-13(14)6)25-19-16(15)9-24-27(19)11(3)4/h7-11,18H,1-6H3,(H3,23,26,28,30)/t18-/m1/s1/f/h26H,23H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1494.917476 |
| Input SMILES | NC(=O)NC(=O)[C@@H](C(C)C)OC(=O)c1cc(nc2c1cnn2C(C)C)c1cc(oc1C)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C22H27N5O5/c1-10(2)18(20(28)26-22(23)30)32-21(29)15-8-17(14-7-12(5)31-13(14)6)25-19-16(15)9-24-27(19)11(3)4/h7-11,18H,1-6H3,(H3,23,26,28,30)/t18-/m1/s1 |
| Total Energy | -1494.886653 |
| Entropy | 3.315378D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1494.885709 |
| Standard InChI Key | InChIKey=KGRFBSYAZUOEOZ-GOSISDBHSA-N |
| Final Isomeric SMILES | CC(C)[C@@H](OC(=O)[C]1[CH][C]([N][C]2[C]1[CH][N]N2C(C)C)c3cc(C)oc3C)C(=O)NC(N)=O |
| SMILES | NC(=O)NC(=O)[C@@H](C(C)C)OC(=O)[C]1[CH][C]([N][C]2[C]1[CH][N][N]2C(C)C)[C]1[CH]=C(OC=1C)C |
| Gibbs energy | -1494.984557 |
| Thermal correction to Energy | 0.546479 |
| Thermal correction to Enthalpy | 0.547423 |
| Thermal correction to Gibbs energy | 0.448575 |
