GENERAL INFO

Title: 000264785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N4S2
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: -1169.22324946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2250 2.8623 0.0002 3.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1963 -82.7469 -73.5834 -2.8221 -0.0015 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1169.22328649 Eh
Zero-point correction 0.085649 Eh
Thermal correction to Energy 0.094939 Eh
Thermal correction to Enthalpy 0.095883 Eh
Thermal correction to Gibbs Free Energy 0.050092 Eh
Sum of electronic and zero-point Energies -1169.137637 Eh
Sum of electronic and thermal Energies -1169.128347 Eh
Sum of electronic and thermal Enthalpies -1169.127403 Eh
Sum of electronic and thermal Free Energies -1169.173194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9021 -2.9792 -0.0002 3.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0981 -82.3222 -73.5838 6.1481 0.0017 -0.0005

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