GENERAL INFO

Title: 000069997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 2 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: -856.103584138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7268 3.9261 0.0003 6.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5966 -61.2298 -82.6701 -11.3946 -0.0011 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -856.103569491 Eh
Zero-point correction 0.117025 Eh
Thermal correction to Energy 0.126403 Eh
Thermal correction to Enthalpy 0.127347 Eh
Thermal correction to Gibbs Free Energy 0.082244 Eh
Sum of electronic and zero-point Energies -855.986544 Eh
Sum of electronic and thermal Energies -855.977167 Eh
Sum of electronic and thermal Enthalpies -855.976222 Eh
Sum of electronic and thermal Free Energies -856.021326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9863 3.5175 -0.0003 6.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8840 -59.2687 -82.6696 9.2453 -0.0012 -0.0029

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