GENERAL INFO

Title: 000145592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -782.177444773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 -0.0004 2.8584 2.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6152 -60.5302 -67.6060 -0.0040 -0.4638 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -782.177432486 Eh
Zero-point correction 0.134432 Eh
Thermal correction to Energy 0.144784 Eh
Thermal correction to Enthalpy 0.145729 Eh
Thermal correction to Gibbs Free Energy 0.098122 Eh
Sum of electronic and zero-point Energies -782.043001 Eh
Sum of electronic and thermal Energies -782.032648 Eh
Sum of electronic and thermal Enthalpies -782.031704 Eh
Sum of electronic and thermal Free Energies -782.079310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0219 -0.0002 2.8603 2.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5739 -60.5304 -67.3817 -0.0041 0.9808 0.0008

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