GENERAL INFO

Title: 000014316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -858.462889647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2548 2.4896 -0.0002 2.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5108 -77.6388 -80.7198 -8.5225 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -858.462887324 Eh
Zero-point correction 0.148555 Eh
Thermal correction to Energy 0.158840 Eh
Thermal correction to Enthalpy 0.159784 Eh
Thermal correction to Gibbs Free Energy 0.112303 Eh
Sum of electronic and zero-point Energies -858.314333 Eh
Sum of electronic and thermal Energies -858.304048 Eh
Sum of electronic and thermal Enthalpies -858.303104 Eh
Sum of electronic and thermal Free Energies -858.350585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3778 2.4738 -0.0002 2.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3599 -77.8694 -80.7200 -9.1710 0.0001 0.0000

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