| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CCC=C(C)C)Nc1cc2c(c(n(c2nc1)CCC(C)C)C(=O)OC)NC(=O)COC |
| Molar mass | 458.28931 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.93398 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.65691 |
| InChI | InChI=1/C25H38N4O4/c1-16(2)9-8-10-18(5)27-19-13-20-22(28-21(30)15-32-6)23(25(31)33-7)29(12-11-17(3)4)24(20)26-14-19/h9,13-14,17-18,27H,8,10-12,15H2,1-7H3,(H,28,30)/t18-/m1/s1/f/h28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1485.423054 |
| Input SMILES | COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)N[C@@H](CCC=C(C)C)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 447 |
| Standard InChI | InChI=1S/C25H38N4O4/c1-16(2)9-8-10-18(5)27-19-13-20-22(28-21(30)15-32-6)23(25(31)33-7)29(12-11-17(3)4)24(20)26-14-19/h9,13-14,17-18,27H,8,10-12,15H2,1-7H3,(H,28,30)/t18-/m1/s1 |
| Total Energy | -1485.387882 |
| Entropy | 3.704746D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1485.386938 |
| Standard InChI Key | InChIKey=LWTZIZCUKHLGJW-GOSISDBHSA-N |
| Final Isomeric SMILES | COCC(=O)N[C]1[C]2[CH][C]([CH][N][C]2N(CCC(C)C)[C]1C(=O)OC)N[C@H](C)CCC=C(C)C |
| SMILES | COCC(=O)N[C]1[C]2[CH][C]([CH][N][C]2N([C]1C(=O)OC)CCC(C)C)N[C@@H](CCC=C(C)C)C |
| Gibbs energy | -1485.497395 |
| Thermal correction to Energy | 0.692082 |
| Thermal correction to Enthalpy | 0.693027 |
| Thermal correction to Gibbs energy | 0.582569 |
