GENERAL INFO

Title: 000214665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N4O2S
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: -924.966227988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3643 -2.4855 1.7528 6.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8178 -79.6803 -74.9979 -0.7719 -2.3748 0.2673

JOB |

Energies

Energy Value Units
SCF Done: -924.966221176 Eh
Zero-point correction 0.152745 Eh
Thermal correction to Energy 0.167101 Eh
Thermal correction to Enthalpy 0.168045 Eh
Thermal correction to Gibbs Free Energy 0.110745 Eh
Sum of electronic and zero-point Energies -924.813476 Eh
Sum of electronic and thermal Energies -924.799120 Eh
Sum of electronic and thermal Enthalpies -924.798176 Eh
Sum of electronic and thermal Free Energies -924.855477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2280 3.0527 1.1748 6.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5474 -78.4789 -75.1117 0.5704 2.2129 1.7291

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