GENERAL INFO

Title: 000005627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 S 2
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: -1325.06435743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0033 1.0731 1.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2970 -95.8809 -106.9439 21.8326 0.0873 0.0455

JOB |

Energies

Energy Value Units
SCF Done: -1325.06435006 Eh
Zero-point correction 0.171654 Eh
Thermal correction to Energy 0.189050 Eh
Thermal correction to Enthalpy 0.189994 Eh
Thermal correction to Gibbs Free Energy 0.125984 Eh
Sum of electronic and zero-point Energies -1324.892696 Eh
Sum of electronic and thermal Energies -1324.875301 Eh
Sum of electronic and thermal Enthalpies -1324.874356 Eh
Sum of electronic and thermal Free Energies -1324.938366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0000 1.0728 1.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8471 -98.3312 -106.6580 20.4399 0.0084 0.0063

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