GENERAL INFO

Title: 000242034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O4S
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: -1239.54045958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4025 -3.7252 0.3419 3.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0776 -110.8981 -115.5932 11.3786 -14.1767 -4.0074

JOB |

Energies

Energy Value Units
SCF Done: -1239.54042092 Eh
Zero-point correction 0.246737 Eh
Thermal correction to Energy 0.265514 Eh
Thermal correction to Enthalpy 0.266459 Eh
Thermal correction to Gibbs Free Energy 0.197386 Eh
Sum of electronic and zero-point Energies -1239.293684 Eh
Sum of electronic and thermal Energies -1239.274907 Eh
Sum of electronic and thermal Enthalpies -1239.273962 Eh
Sum of electronic and thermal Free Energies -1239.343035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5491 -2.7881 -2.8081 3.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7476 -125.1004 -117.4833 12.1306 -1.4062 0.0213

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