GENERAL INFO

Title: 000255136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2S
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: -935.977299701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4725 -0.1633 1.4536 1.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5435 -82.4007 -95.2362 -6.3775 -6.4391 -3.8914

JOB |

Energies

Energy Value Units
SCF Done: -935.977342833 Eh
Zero-point correction 0.194628 Eh
Thermal correction to Energy 0.208485 Eh
Thermal correction to Enthalpy 0.209429 Eh
Thermal correction to Gibbs Free Energy 0.152096 Eh
Sum of electronic and zero-point Energies -935.782715 Eh
Sum of electronic and thermal Energies -935.768858 Eh
Sum of electronic and thermal Enthalpies -935.767914 Eh
Sum of electronic and thermal Free Energies -935.825247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3347 1.3187 -0.7156 1.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4604 -94.4210 -82.6744 9.4542 2.0717 0.3696

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