GENERAL INFO

Title: 000214668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127843
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: -924.963101747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1631 2.1862 -1.8631 5.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9026 -80.7507 -76.1266 -0.1138 -0.1766 -0.1986

JOB |

Energies

Energy Value Units
SCF Done: -924.963106543 Eh
Zero-point correction 0.154052 Eh
Thermal correction to Energy 0.168271 Eh
Thermal correction to Enthalpy 0.169215 Eh
Thermal correction to Gibbs Free Energy 0.110542 Eh
Sum of electronic and zero-point Energies -924.809055 Eh
Sum of electronic and thermal Energies -924.794836 Eh
Sum of electronic and thermal Enthalpies -924.793891 Eh
Sum of electronic and thermal Free Energies -924.852564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1959 1.9423 -2.0345 5.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8414 -80.2421 -76.1120 -0.5685 -0.3347 -0.0655

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