Title: | 000110077 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89133 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 7 Cl 2 N 1 O 3 S 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1868.46387747 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.9868 | -0.6656 | -0.9563 | 4.1535 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-99.3341 | -97.7679 | -109.3528 | -0.8270 | -6.5998 | 0.9309 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1868.46392630 | Eh |
Zero-point correction | 0.133553 | Eh |
Thermal correction to Energy | 0.148877 | Eh |
Thermal correction to Enthalpy | 0.149821 | Eh |
Thermal correction to Gibbs Free Energy | 0.090781 | Eh |
Sum of electronic and zero-point Energies | -1868.330373 | Eh |
Sum of electronic and thermal Energies | -1868.315050 | Eh |
Sum of electronic and thermal Enthalpies | -1868.314105 | Eh |
Sum of electronic and thermal Free Energies | -1868.373145 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.7802 | 1.3980 | 1.0044 | 4.1537 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-98.6157 | -98.1454 | -109.2883 | 0.6100 | 6.8028 | 0.1923 |