GENERAL INFO

Title: 000140047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1411.99117902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 -2.1189 2.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0217 -127.7051 -109.4286 1.6593 0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1411.99117419 Eh
Zero-point correction 0.225616 Eh
Thermal correction to Energy 0.241051 Eh
Thermal correction to Enthalpy 0.241995 Eh
Thermal correction to Gibbs Free Energy 0.181133 Eh
Sum of electronic and zero-point Energies -1411.765558 Eh
Sum of electronic and thermal Energies -1411.750123 Eh
Sum of electronic and thermal Enthalpies -1411.749179 Eh
Sum of electronic and thermal Free Energies -1411.810041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1189 0.0000 2.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9935 -108.4814 -127.7338 0.0001 1.3128 -0.0001

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