GENERAL INFO

Title: 000083164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -627.685791027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7806 -2.0909 0.0002 2.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8849 -38.6797 -46.4034 -5.1403 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -627.685790227 Eh
Zero-point correction 0.066481 Eh
Thermal correction to Energy 0.072239 Eh
Thermal correction to Enthalpy 0.073183 Eh
Thermal correction to Gibbs Free Energy 0.036644 Eh
Sum of electronic and zero-point Energies -627.619309 Eh
Sum of electronic and thermal Energies -627.613551 Eh
Sum of electronic and thermal Enthalpies -627.612607 Eh
Sum of electronic and thermal Free Energies -627.649146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7676 2.0958 0.0002 2.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1358 -38.7658 -46.4034 -4.1974 -0.0005 0.0003

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