GENERAL INFO

Title: 000216008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N6S4
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: -2074.57942710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 -10.6129 0.0212 10.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2114 -95.4638 -112.8432 -0.0108 -2.5292 -0.0354

JOB |

Energies

Energy Value Units
SCF Done: -2074.57943411 Eh
Zero-point correction 0.097506 Eh
Thermal correction to Energy 0.112584 Eh
Thermal correction to Enthalpy 0.113528 Eh
Thermal correction to Gibbs Free Energy 0.052156 Eh
Sum of electronic and zero-point Energies -2074.481928 Eh
Sum of electronic and thermal Energies -2074.466850 Eh
Sum of electronic and thermal Enthalpies -2074.465906 Eh
Sum of electronic and thermal Free Energies -2074.527278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 10.6130 0.0009 10.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9835 -94.6069 -113.0716 -0.0007 1.5259 -0.0001

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