GENERAL INFO

Title: 000027479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 1 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: -1011.89836423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4501 2.5999 -0.1151 2.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1775 -100.2350 -104.9874 -0.1739 0.0478 -0.0521

JOB |

Energies

Energy Value Units
SCF Done: -1011.89837301 Eh
Zero-point correction 0.194984 Eh
Thermal correction to Energy 0.208010 Eh
Thermal correction to Enthalpy 0.208954 Eh
Thermal correction to Gibbs Free Energy 0.154811 Eh
Sum of electronic and zero-point Energies -1011.703389 Eh
Sum of electronic and thermal Energies -1011.690363 Eh
Sum of electronic and thermal Enthalpies -1011.689419 Eh
Sum of electronic and thermal Free Energies -1011.743562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3674 -2.6155 0.0068 2.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2291 -100.8387 -104.9833 0.9749 -0.0001 0.0125

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