GENERAL INFO

Title: 000134522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 10 S 2
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: -2164.35176853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0352 0.4223 -6.8450 6.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0959 -163.1859 -193.4585 -5.8859 0.5161 1.8270

JOB |

Energies

Energy Value Units
SCF Done: -2164.35174867 Eh
Zero-point correction 0.278254 Eh
Thermal correction to Energy 0.307953 Eh
Thermal correction to Enthalpy 0.308897 Eh
Thermal correction to Gibbs Free Energy 0.213802 Eh
Sum of electronic and zero-point Energies -2164.073495 Eh
Sum of electronic and thermal Energies -2164.043796 Eh
Sum of electronic and thermal Enthalpies -2164.042852 Eh
Sum of electronic and thermal Free Energies -2164.137947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0437 -6.8575 0.0811 6.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5538 -189.7122 -163.6358 0.2625 8.9029 0.3764

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