GENERAL INFO

Title: 000224993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2S2
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: -1137.16400619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0374 7.3159 -0.0106 7.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0815 -81.1777 -74.4298 -0.0304 -9.2855 0.0608

JOB |

Energies

Energy Value Units
SCF Done: -1137.16393683 Eh
Zero-point correction 0.104639 Eh
Thermal correction to Energy 0.117164 Eh
Thermal correction to Enthalpy 0.118108 Eh
Thermal correction to Gibbs Free Energy 0.064815 Eh
Sum of electronic and zero-point Energies -1137.059298 Eh
Sum of electronic and thermal Energies -1137.046773 Eh
Sum of electronic and thermal Enthalpies -1137.045829 Eh
Sum of electronic and thermal Free Energies -1137.099121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3163 0.0021 0.0012 7.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7662 -81.9044 -69.6083 0.0008 0.0001 -7.0844

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