GENERAL INFO

Title: 000066825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 3 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: -965.702123031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6968 0.8470 -1.0281 8.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1079 -76.3213 -81.4030 -1.8221 -9.2994 0.7861

JOB |

Energies

Energy Value Units
SCF Done: -965.702130363 Eh
Zero-point correction 0.141194 Eh
Thermal correction to Energy 0.154062 Eh
Thermal correction to Enthalpy 0.155006 Eh
Thermal correction to Gibbs Free Energy 0.101770 Eh
Sum of electronic and zero-point Energies -965.560936 Eh
Sum of electronic and thermal Energies -965.548069 Eh
Sum of electronic and thermal Enthalpies -965.547125 Eh
Sum of electronic and thermal Free Energies -965.600361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6299 0.8935 1.4608 8.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8912 -76.2845 -82.2878 2.3044 -7.9177 -0.5882

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