GENERAL INFO

Title: 000214666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H6N4O2S
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: -846.454294832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6377 -1.0415 3.3496 5.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0821 -61.9936 -65.5354 -1.4083 4.4652 0.9339

JOB |

Energies

Energy Value Units
SCF Done: -846.454296561 Eh
Zero-point correction 0.097624 Eh
Thermal correction to Energy 0.108389 Eh
Thermal correction to Enthalpy 0.109333 Eh
Thermal correction to Gibbs Free Energy 0.061050 Eh
Sum of electronic and zero-point Energies -846.356673 Eh
Sum of electronic and thermal Energies -846.345907 Eh
Sum of electronic and thermal Enthalpies -846.344963 Eh
Sum of electronic and thermal Free Energies -846.393247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4278 -3.7679 -0.0986 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3376 -64.4842 -61.7762 4.7889 0.0335 -0.1379

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