GENERAL INFO

Title: 000031178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20381
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: -1011.90340839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7177 3.7550 0.0003 4.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2777 -93.3120 -104.9898 -12.8072 -0.0021 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1011.90340043 Eh
Zero-point correction 0.194819 Eh
Thermal correction to Energy 0.207814 Eh
Thermal correction to Enthalpy 0.208758 Eh
Thermal correction to Gibbs Free Energy 0.154966 Eh
Sum of electronic and zero-point Energies -1011.708582 Eh
Sum of electronic and thermal Energies -1011.695587 Eh
Sum of electronic and thermal Enthalpies -1011.694642 Eh
Sum of electronic and thermal Free Energies -1011.748434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6007 3.8368 -0.0003 4.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4053 -93.0102 -104.9897 12.3814 -0.0014 0.0019

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