GENERAL INFO

Title: 000006939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1118.22238548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1973 -6.2115 -0.6322 7.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2867 -89.0828 -100.1376 10.3500 -9.0764 -3.5763

JOB |

Energies

Energy Value Units
SCF Done: -1118.22240000 Eh
Zero-point correction 0.179216 Eh
Thermal correction to Energy 0.195121 Eh
Thermal correction to Enthalpy 0.196065 Eh
Thermal correction to Gibbs Free Energy 0.135170 Eh
Sum of electronic and zero-point Energies -1118.043184 Eh
Sum of electronic and thermal Energies -1118.027279 Eh
Sum of electronic and thermal Enthalpies -1118.026335 Eh
Sum of electronic and thermal Free Energies -1118.087230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4217 5.9225 1.4046 7.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1492 -88.9923 -101.1056 -13.0741 7.7118 -2.0927

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