GENERAL INFO

Title: 000066814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39106
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: -965.732661386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0027 -2.3632 2.8471 4.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4869 -70.8635 -79.0921 10.5915 12.5335 -0.5578

JOB |

Energies

Energy Value Units
SCF Done: -965.732663107 Eh
Zero-point correction 0.141177 Eh
Thermal correction to Energy 0.153969 Eh
Thermal correction to Enthalpy 0.154913 Eh
Thermal correction to Gibbs Free Energy 0.100946 Eh
Sum of electronic and zero-point Energies -965.591486 Eh
Sum of electronic and thermal Energies -965.578694 Eh
Sum of electronic and thermal Enthalpies -965.577750 Eh
Sum of electronic and thermal Free Energies -965.631717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8916 2.5001 2.8451 4.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7653 -71.2236 -80.5552 10.3434 -12.6720 0.4589

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