GENERAL INFO

Title: 000138284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72256
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: -939.121701587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4053 0.3216 0.7515 0.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1705 -96.1548 -91.8344 4.9478 1.9311 -0.2690

JOB |

Energies

Energy Value Units
SCF Done: -939.121700607 Eh
Zero-point correction 0.233087 Eh
Thermal correction to Energy 0.246548 Eh
Thermal correction to Enthalpy 0.247492 Eh
Thermal correction to Gibbs Free Energy 0.192513 Eh
Sum of electronic and zero-point Energies -938.888614 Eh
Sum of electronic and thermal Energies -938.875153 Eh
Sum of electronic and thermal Enthalpies -938.874209 Eh
Sum of electronic and thermal Free Energies -938.929188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4619 0.7537 0.2263 0.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4764 -92.0505 -96.4942 -1.8990 -4.0694 -0.9738

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