GENERAL INFO

Title: 000179959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1012.99423030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1317 -0.4103 -2.1223 2.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9587 -106.7118 -95.6717 -8.7168 -10.6669 -5.4848

JOB |

Energies

Energy Value Units
SCF Done: -1012.99422458 Eh
Zero-point correction 0.214367 Eh
Thermal correction to Energy 0.228661 Eh
Thermal correction to Enthalpy 0.229606 Eh
Thermal correction to Gibbs Free Energy 0.170947 Eh
Sum of electronic and zero-point Energies -1012.779858 Eh
Sum of electronic and thermal Energies -1012.765563 Eh
Sum of electronic and thermal Enthalpies -1012.764619 Eh
Sum of electronic and thermal Free Energies -1012.823277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1579 2.0896 -0.4956 2.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8423 -94.7781 -107.1493 10.0061 -9.1795 4.9231

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