GENERAL INFO

Title: 000070216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1011.37201246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.0453 0.0000 5.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1771 -96.9232 -82.9820 -0.0002 0.0177 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1011.37201246 Eh
Zero-point correction 0.212565 Eh
Thermal correction to Energy 0.228389 Eh
Thermal correction to Enthalpy 0.229333 Eh
Thermal correction to Gibbs Free Energy 0.165357 Eh
Sum of electronic and zero-point Energies -1011.159448 Eh
Sum of electronic and thermal Energies -1011.143623 Eh
Sum of electronic and thermal Enthalpies -1011.142679 Eh
Sum of electronic and thermal Free Energies -1011.206655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.0453 0.0000 5.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1771 -96.6571 -82.9820 0.0000 0.0177 0.0001

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