GENERAL INFO

Title: 000007414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -743.097969590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4893 -0.9548 -0.1453 2.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2770 -58.4097 -63.6658 -3.3119 -0.3096 0.4640

JOB |

Energies

Energy Value Units
SCF Done: -743.097973662 Eh
Zero-point correction 0.107032 Eh
Thermal correction to Energy 0.115017 Eh
Thermal correction to Enthalpy 0.115961 Eh
Thermal correction to Gibbs Free Energy 0.073399 Eh
Sum of electronic and zero-point Energies -742.990941 Eh
Sum of electronic and thermal Energies -742.982957 Eh
Sum of electronic and thermal Enthalpies -742.982013 Eh
Sum of electronic and thermal Free Energies -743.024575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3279 -1.3081 -0.0025 2.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5759 -59.4431 -63.7027 -2.0402 0.0261 -0.0849

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