GENERAL INFO

Title: 000139634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -939.114248034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1913 0.1395 -1.8678 1.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2320 -85.6867 -100.8354 0.3109 4.0231 0.2359

JOB |

Energies

Energy Value Units
SCF Done: -939.114238418 Eh
Zero-point correction 0.234855 Eh
Thermal correction to Energy 0.248762 Eh
Thermal correction to Enthalpy 0.249706 Eh
Thermal correction to Gibbs Free Energy 0.187993 Eh
Sum of electronic and zero-point Energies -938.879383 Eh
Sum of electronic and thermal Energies -938.865476 Eh
Sum of electronic and thermal Enthalpies -938.864532 Eh
Sum of electronic and thermal Free Energies -938.926245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2155 -1.7786 0.5791 1.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2847 -98.2370 -87.6666 3.5238 -1.8314 4.9845

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