| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N/N=C\c3cccc(c3)[N+](=O)[O-])C[C@H](COc4ccc(cc4)Cl)O |
| Molar mass | 513.11636 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.2118 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.456354 |
| InChI | InChI=1/C22H26ClN7O6/c1-28-19-18(20(32)26-22(28)33)29(11-16(31)12-36-17-7-5-14(23)6-8-17)21(25-19)27-24-10-13-3-2-4-15(9-13)30(34)35/h2-10,16,18-19,21,25,27,31,34-35H,11-12H2,1H3,(H,26,32,33)/b24-10-/t16-,18+,19+,21+/m1/s1/f/h26H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2133.982902 |
| Input SMILES | Clc1ccc(cc1)OC[C@@H](Cn1c(N/N=C\c2cccc(c2)[N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C)O |
| Number of orbitals | 584 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C22H26ClN7O6/c1-28-19-18(20(32)26-22(28)33)29(11-16(31)12-36-17-7-5-14(23)6-8-17)21(25-19)27-24-10-13-3-2-4-15(9-13)30(34)35/h2-10,16,18-19,21,25,27,31,34-35H,11-12H2,1H3,(H,26,32,33)/b24-10-/t16-,18+,19+,21+/m1/s1 |
| Total Energy | -2133.952823 |
| Entropy | 3.301392D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2133.951879 |
| Standard InChI Key | InChIKey=IBCUDLVRJNJYGH-VBHZEZNHSA-N |
| Final Isomeric SMILES | CN1[C@@H]2N[C@@H](N\N=C/c3cccc(c3)N(O)O)N(C[C@@H](O)COc4ccc(Cl)cc4)[C@@H]2C(=O)NC1=O |
| SMILES | O[C@H](CN1[C@H](N/N=C\c2cccc(c2)N(O)O)N[C@@H]2[C@H]1C(=O)NC(=O)N2C)COc1ccc(cc1)Cl |
| Gibbs energy | -2134.05031 |
| Thermal correction to Energy | 0.486433 |
| Thermal correction to Enthalpy | 0.487378 |
| Thermal correction to Gibbs energy | 0.388946 |
