GENERAL INFO

Title: 000147251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 6 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: -1619.41332136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6337 -0.7072 -0.8745 1.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8544 -145.3057 -178.1958 7.4970 -7.5417 -7.8076

JOB |

Energies

Energy Value Units
SCF Done: -1619.41331483 Eh
Zero-point correction 0.316353 Eh
Thermal correction to Energy 0.339072 Eh
Thermal correction to Enthalpy 0.340016 Eh
Thermal correction to Gibbs Free Energy 0.265662 Eh
Sum of electronic and zero-point Energies -1619.096962 Eh
Sum of electronic and thermal Energies -1619.074243 Eh
Sum of electronic and thermal Enthalpies -1619.073299 Eh
Sum of electronic and thermal Free Energies -1619.147653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5864 -0.8067 -0.8758 1.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9365 -146.5386 -177.6564 7.2028 -8.7870 -8.3588

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