GENERAL INFO

Title: 000017625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 O 1 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: -776.348043633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2138 4.3834 -0.0075 4.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2082 -61.5675 -61.8924 10.3382 -0.0178 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -776.348044403 Eh
Zero-point correction 0.106304 Eh
Thermal correction to Energy 0.113719 Eh
Thermal correction to Enthalpy 0.114664 Eh
Thermal correction to Gibbs Free Energy 0.073580 Eh
Sum of electronic and zero-point Energies -776.241741 Eh
Sum of electronic and thermal Energies -776.234325 Eh
Sum of electronic and thermal Enthalpies -776.233381 Eh
Sum of electronic and thermal Free Energies -776.274464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4740 -4.3628 0.0122 4.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6306 -62.1731 -61.8925 -11.8816 0.0280 0.0066

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