GENERAL INFO

Title: 000084406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 8 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: -1934.35171087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8304 -7.0968 -2.4753 7.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8838 -170.2765 -159.2849 24.0692 -9.7382 -8.0816

JOB |

Energies

Energy Value Units
SCF Done: -1934.35170881 Eh
Zero-point correction 0.195872 Eh
Thermal correction to Energy 0.218028 Eh
Thermal correction to Enthalpy 0.218972 Eh
Thermal correction to Gibbs Free Energy 0.143871 Eh
Sum of electronic and zero-point Energies -1934.155837 Eh
Sum of electronic and thermal Energies -1934.133681 Eh
Sum of electronic and thermal Enthalpies -1934.132737 Eh
Sum of electronic and thermal Free Energies -1934.207837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0515 7.1102 2.3494 7.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2977 -165.1152 -159.1778 -24.4337 9.7438 -7.3991

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