| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1nc2c(=O)[nH]c(nc2n1[C@@H]3[C@@H](O[C@@H](O3)C(Cl)(Cl)Cl)[C@@H]([C@@H]([C@@H](CO)O)O)O)N |
| Molar mass | 459.01153 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.72393 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.350846 |
| InChI | InChI=1/C13H16Cl3N5O7/c14-13(15,16)11-27-7(6(25)5(24)3(23)1-22)10(28-11)21-2-18-4-8(21)19-12(17)20-9(4)26/h2-3,5-7,10-11,22-25H,1H2,(H3,17,19,20,26)/t3-,5-,6-,7+,10+,11+/m1/s1/f/h20H,17H2 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -2675.939 |
| Input SMILES | OC[C@H]([C@H]([C@H]([C@@H]1O[C@@H](O[C@@H]1n1cnc2c1nc(N)[nH]c2=O)C(Cl)(Cl)Cl)O)O)O |
| Number of orbitals | 464 |
| Number of virtual orbitals | 346 |
| Standard InChI | InChI=1S/C13H16Cl3N5O7/c14-13(15,16)11-27-7(6(25)5(24)3(23)1-22)10(28-11)21-2-18-4-8(21)19-12(17)20-9(4)26/h2-3,5-7,10-11,22-25H,1H2,(H3,17,19,20,26)/t3-,5-,6-,7+,10+,11+/m1/s1 |
| Total Energy | -2675.913412 |
| Entropy | 2.871105D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2675.912468 |
| Standard InChI Key | InChIKey=WSQOWJGIWNUSGJ-AHONYHSVSA-N |
| Final Isomeric SMILES | N[C]1[N][C]2[C](N=CN2[C@H]3O[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)CO)C(Cl)(Cl)Cl)C(=O)N1 |
| SMILES | OC[C@H]([C@H]([C@H]([C@@H]1O[C@@H](O[C@@H]1N1C=[N][C]2[C]1[N][C](N)NC2=O)C(Cl)(Cl)Cl)O)O)O |
| Gibbs energy | -2675.99807 |
| Thermal correction to Energy | 0.376434 |
| Thermal correction to Enthalpy | 0.377378 |
| Thermal correction to Gibbs energy | 0.291777 |
