GENERAL INFO

Title: 000067272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1335.91540483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0410 0.8838 2.1135 2.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0278 -101.4028 -114.5457 -0.0081 -0.4015 -2.2280

JOB |

Energies

Energy Value Units
SCF Done: -1335.91540669 Eh
Zero-point correction 0.212853 Eh
Thermal correction to Energy 0.226926 Eh
Thermal correction to Enthalpy 0.227870 Eh
Thermal correction to Gibbs Free Energy 0.171051 Eh
Sum of electronic and zero-point Energies -1335.702554 Eh
Sum of electronic and thermal Energies -1335.688481 Eh
Sum of electronic and thermal Enthalpies -1335.687537 Eh
Sum of electronic and thermal Free Energies -1335.744356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0451 -0.9315 -2.0928 2.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0291 -101.4628 -113.8328 0.0379 0.4374 -2.3355

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