| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)C(=O)C\3=C(C2=O)[C@@]([C@H](C/C3=N\C4CCCCC4)S(=O)(=O)[O-])(N)S(=O)(=O)[O-] |
| Molar mass | 480.06611 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49399 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.42469 |
| InChI | InChI=1/C20H20N2O8S2/c21-20(32(28,29)30)15(31(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(20)19(24)13-9-5-4-8-12(13)18(16)23/h4-5,8-9,11,15H,1-3,6-7,10,21H2/t15-,20-/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2271.268856 |
| Input SMILES | O=C1C2=C(C(=O)c3c1cccc3)[C@@]([C@H](C/C/2=N\C1CCCCC1)S(=O)(=O)[O-])(N)S(=O)(=O)[O-] |
| Number of orbitals | 528 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C20H20N2O8S2/c21-20(32(28,29)30)15(31(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(20)19(24)13-9-5-4-8-12(13)18(16)23/h4-5,8-9,11,15H,1-3,6-7,10,21H2/t15-,20-/m0/s1 |
| Total Energy | -2271.242927 |
| Entropy | 2.852423D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2271.241983 |
| Standard InChI Key | InChIKey=UEEBDIGGCNAWFI-YWZLYKJASA-N |
| Final Isomeric SMILES | N[C@@]1([C@H](CC(=NC2CCCCC2)C3=C1C(=O)[C]4[CH][CH][CH][CH][C]4C3=O)[S]([O])([O])=O)[S]([O])([O])[O] |
| SMILES | O=C1C2=C(C(=O)[C]3[C]1[CH][CH][CH][CH]3)[C@@]([C@H](C/C/2=N\C1CCCCC1)[S]([O])([O])=O)(N)[S]([O])([O])[O] |
| Gibbs energy | -2271.327028 |
| Thermal correction to Energy | 0.45062 |
| Thermal correction to Enthalpy | 0.451564 |
| Thermal correction to Gibbs energy | 0.366518 |
