GENERAL INFO

Title: 000201574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.898444814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9613 0.2658 -1.1678 1.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6429 -43.5747 -64.8821 -7.1451 2.8133 -3.9933

JOB |

Energies

Energy Value Units
SCF Done: -783.898461827 Eh
Zero-point correction 0.168708 Eh
Thermal correction to Energy 0.178541 Eh
Thermal correction to Enthalpy 0.179485 Eh
Thermal correction to Gibbs Free Energy 0.133259 Eh
Sum of electronic and zero-point Energies -783.729754 Eh
Sum of electronic and thermal Energies -783.719921 Eh
Sum of electronic and thermal Enthalpies -783.718977 Eh
Sum of electronic and thermal Free Energies -783.765203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2300 1.4754 0.0004 1.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5818 -43.6207 -65.9237 -6.7467 -0.0030 -0.0010

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