GENERAL INFO

Title: 000295830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4S
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: -1234.90578414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1768 -1.4994 1.6133 2.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2641 -115.2845 -117.3728 -5.5782 -0.5329 -6.4277

JOB |

Energies

Energy Value Units
SCF Done: -1234.90575322 Eh
Zero-point correction 0.239972 Eh
Thermal correction to Energy 0.258985 Eh
Thermal correction to Enthalpy 0.259929 Eh
Thermal correction to Gibbs Free Energy 0.190631 Eh
Sum of electronic and zero-point Energies -1234.665781 Eh
Sum of electronic and thermal Energies -1234.646768 Eh
Sum of electronic and thermal Enthalpies -1234.645824 Eh
Sum of electronic and thermal Free Energies -1234.715122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5973 1.2361 -1.4682 2.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6304 -109.0499 -117.3870 12.3345 3.3781 -6.1750

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