GENERAL INFO

Title: 000279492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4O2S
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: -923.839273321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1572 1.8575 -3.0896 3.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2116 -62.4779 -73.8086 -1.3995 -9.7169 -0.6843

JOB |

Energies

Energy Value Units
SCF Done: -923.839298079 Eh
Zero-point correction 0.136616 Eh
Thermal correction to Energy 0.148798 Eh
Thermal correction to Enthalpy 0.149742 Eh
Thermal correction to Gibbs Free Energy 0.098891 Eh
Sum of electronic and zero-point Energies -923.702682 Eh
Sum of electronic and thermal Energies -923.690500 Eh
Sum of electronic and thermal Enthalpies -923.689556 Eh
Sum of electronic and thermal Free Energies -923.740407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9931 -2.1246 2.9726 3.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8809 -62.1965 -74.9769 0.8951 9.4079 0.2652

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