GENERAL INFO

Title: 000152496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 4 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: -1746.63512325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6881 6.4812 6.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4509 -128.4412 -155.3128 0.0004 -0.0001 -0.0406

JOB |

Energies

Energy Value Units
SCF Done: -1746.63512209 Eh
Zero-point correction 0.254731 Eh
Thermal correction to Energy 0.275080 Eh
Thermal correction to Enthalpy 0.276024 Eh
Thermal correction to Gibbs Free Energy 0.204313 Eh
Sum of electronic and zero-point Energies -1746.380391 Eh
Sum of electronic and thermal Energies -1746.360042 Eh
Sum of electronic and thermal Enthalpies -1746.359098 Eh
Sum of electronic and thermal Free Energies -1746.430809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1747 6.5155 6.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4532 -128.6690 -153.9507 0.0003 0.0001 -0.8532

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