GENERAL INFO

Title: 000005443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -818.249174520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6496 1.2571 0.0172 2.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7330 -59.8423 -68.7423 8.9486 1.3665 1.6027

JOB |

Energies

Energy Value Units
SCF Done: -818.249180835 Eh
Zero-point correction 0.111095 Eh
Thermal correction to Energy 0.119949 Eh
Thermal correction to Enthalpy 0.120893 Eh
Thermal correction to Gibbs Free Energy 0.076795 Eh
Sum of electronic and zero-point Energies -818.138086 Eh
Sum of electronic and thermal Energies -818.129232 Eh
Sum of electronic and thermal Enthalpies -818.128288 Eh
Sum of electronic and thermal Free Energies -818.172386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7583 -0.9948 0.0149 2.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6037 -57.1962 -68.9944 8.0865 -0.0133 0.0467

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