GENERAL INFO

Title: 000256825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4O8S2
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: -1475.22701243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1222 -68.8021 -95.4148 -0.0007 0.0000 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1475.22701242 Eh
Zero-point correction 0.081257 Eh
Thermal correction to Energy 0.094723 Eh
Thermal correction to Enthalpy 0.095667 Eh
Thermal correction to Gibbs Free Energy 0.041340 Eh
Sum of electronic and zero-point Energies -1475.145755 Eh
Sum of electronic and thermal Energies -1475.132289 Eh
Sum of electronic and thermal Enthalpies -1475.131345 Eh
Sum of electronic and thermal Free Energies -1475.185673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1222 -68.8021 -95.4148 0.0001 0.0000 -0.0009

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