GENERAL INFO

Title: 000110799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -855.333012697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5181 4.7896 -1.8583 5.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5575 -61.1068 -63.8039 -3.7471 6.6382 -3.2870

JOB |

Energies

Energy Value Units
SCF Done: -855.332999899 Eh
Zero-point correction 0.121930 Eh
Thermal correction to Energy 0.133170 Eh
Thermal correction to Enthalpy 0.134114 Eh
Thermal correction to Gibbs Free Energy 0.082925 Eh
Sum of electronic and zero-point Energies -855.211070 Eh
Sum of electronic and thermal Energies -855.199830 Eh
Sum of electronic and thermal Enthalpies -855.198886 Eh
Sum of electronic and thermal Free Energies -855.250075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4911 5.0500 -0.9575 5.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5321 -59.9529 -64.2258 -3.3388 5.5848 -2.6786

Report data Creative Commons License
This HTML file Creative Commons License