GENERAL INFO

Title: 000085502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -784.520240058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6205 -0.3383 0.0003 0.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2800 -66.8723 -77.3399 2.5196 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -784.520238727 Eh
Zero-point correction 0.166373 Eh
Thermal correction to Energy 0.176639 Eh
Thermal correction to Enthalpy 0.177583 Eh
Thermal correction to Gibbs Free Energy 0.130714 Eh
Sum of electronic and zero-point Energies -784.353866 Eh
Sum of electronic and thermal Energies -784.343600 Eh
Sum of electronic and thermal Enthalpies -784.342656 Eh
Sum of electronic and thermal Free Energies -784.389525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6102 -0.3568 0.0003 0.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6368 -66.5736 -77.3400 2.7751 0.0001 0.0002

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