GENERAL INFO

Title: 000022784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 4 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: -1039.59334347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1098 0.0011 3.0594 3.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9994 -80.7528 -83.0260 0.0075 15.0523 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1039.59335297 Eh
Zero-point correction 0.122257 Eh
Thermal correction to Energy 0.135061 Eh
Thermal correction to Enthalpy 0.136005 Eh
Thermal correction to Gibbs Free Energy 0.081858 Eh
Sum of electronic and zero-point Energies -1039.471096 Eh
Sum of electronic and thermal Energies -1039.458292 Eh
Sum of electronic and thermal Enthalpies -1039.457348 Eh
Sum of electronic and thermal Free Energies -1039.511495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1874 0.0000 3.0044 3.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5364 -80.7529 -83.9365 0.0001 -14.6146 0.0005

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