GENERAL INFO

Title: 000140249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -666.940600822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2814 -2.0684 0.0003 2.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8318 -44.4863 -52.2935 -2.2189 0.0007 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -666.940598848 Eh
Zero-point correction 0.096614 Eh
Thermal correction to Energy 0.103532 Eh
Thermal correction to Enthalpy 0.104477 Eh
Thermal correction to Gibbs Free Energy 0.065182 Eh
Sum of electronic and zero-point Energies -666.843985 Eh
Sum of electronic and thermal Energies -666.837067 Eh
Sum of electronic and thermal Enthalpies -666.836122 Eh
Sum of electronic and thermal Free Energies -666.875417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4312 1.9679 0.0003 2.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8383 -44.7005 -52.2935 -2.6462 -0.0008 0.0004

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