GENERAL INFO

Title: 000097244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 O 2 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: -944.763698206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2342 1.5707 0.9795 3.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5173 -92.8717 -77.2439 -7.2412 -1.3160 -1.2988

JOB |

Energies

Energy Value Units
SCF Done: -944.763702069 Eh
Zero-point correction 0.130379 Eh
Thermal correction to Energy 0.142650 Eh
Thermal correction to Enthalpy 0.143594 Eh
Thermal correction to Gibbs Free Energy 0.089295 Eh
Sum of electronic and zero-point Energies -944.633323 Eh
Sum of electronic and thermal Energies -944.621052 Eh
Sum of electronic and thermal Enthalpies -944.620108 Eh
Sum of electronic and thermal Free Energies -944.674408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2673 1.7126 0.5283 3.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4753 -92.6486 -77.2858 -7.7338 0.1741 2.3616

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