GENERAL INFO

Title: 000088782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -968.534301730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8835 -1.1001 1.5262 2.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3760 -73.7490 -75.2265 2.1064 4.1198 0.3019

JOB |

Energies

Energy Value Units
SCF Done: -968.534313276 Eh
Zero-point correction 0.119970 Eh
Thermal correction to Energy 0.131515 Eh
Thermal correction to Enthalpy 0.132459 Eh
Thermal correction to Gibbs Free Energy 0.079929 Eh
Sum of electronic and zero-point Energies -968.414343 Eh
Sum of electronic and thermal Energies -968.402798 Eh
Sum of electronic and thermal Enthalpies -968.401854 Eh
Sum of electronic and thermal Free Energies -968.454385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9053 1.2560 -1.3864 2.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0802 -73.8377 -75.1189 -1.4053 -4.7100 0.6740

Report data Creative Commons License
This HTML file Creative Commons License