GENERAL INFO

Title: 000233163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N2OS2
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: -1136.28185692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2968 0.7776 -0.0002 3.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4860 -66.0101 -68.8616 1.6039 -0.0010 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1136.28187025 Eh
Zero-point correction 0.102457 Eh
Thermal correction to Energy 0.112765 Eh
Thermal correction to Enthalpy 0.113709 Eh
Thermal correction to Gibbs Free Energy 0.065654 Eh
Sum of electronic and zero-point Energies -1136.179413 Eh
Sum of electronic and thermal Energies -1136.169105 Eh
Sum of electronic and thermal Enthalpies -1136.168161 Eh
Sum of electronic and thermal Free Energies -1136.216216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3581 0.4428 -0.0002 3.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9651 -65.4189 -68.8620 -0.2659 -0.0010 0.0001

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