GENERAL INFO

Title: 000040526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3 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: -1240.67787722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4472 -1.6999 -0.2650 1.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7937 -123.5075 -120.4062 8.3004 3.8493 -2.6292

JOB |

Energies

Energy Value Units
SCF Done: -1240.67787340 Eh
Zero-point correction 0.258561 Eh
Thermal correction to Energy 0.276467 Eh
Thermal correction to Enthalpy 0.277411 Eh
Thermal correction to Gibbs Free Energy 0.209825 Eh
Sum of electronic and zero-point Energies -1240.419313 Eh
Sum of electronic and thermal Energies -1240.401406 Eh
Sum of electronic and thermal Enthalpies -1240.400462 Eh
Sum of electronic and thermal Free Energies -1240.468049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4429 -0.2261 1.7066 1.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0495 -120.0583 -123.4032 3.9927 -8.3972 2.3914

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