GENERAL INFO

Title: 000086312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 S 1
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: -1016.45917619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3948 1.2672 -0.0002 1.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4695 -99.4345 -113.9282 1.2252 0.0012 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1016.45918774 Eh
Zero-point correction 0.268328 Eh
Thermal correction to Energy 0.284177 Eh
Thermal correction to Enthalpy 0.285121 Eh
Thermal correction to Gibbs Free Energy 0.225742 Eh
Sum of electronic and zero-point Energies -1016.190860 Eh
Sum of electronic and thermal Energies -1016.175011 Eh
Sum of electronic and thermal Enthalpies -1016.174067 Eh
Sum of electronic and thermal Free Energies -1016.233446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4340 1.2224 0.0002 1.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7463 -99.0556 -113.9284 -1.3524 0.0008 0.0010

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