GENERAL INFO

Title: 000008766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -860.609222143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -1.6978 -0.0024 1.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4531 -81.3189 -82.9070 0.0160 5.3528 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -860.609212953 Eh
Zero-point correction 0.178842 Eh
Thermal correction to Energy 0.189818 Eh
Thermal correction to Enthalpy 0.190762 Eh
Thermal correction to Gibbs Free Energy 0.139860 Eh
Sum of electronic and zero-point Energies -860.430371 Eh
Sum of electronic and thermal Energies -860.419395 Eh
Sum of electronic and thermal Enthalpies -860.418451 Eh
Sum of electronic and thermal Free Energies -860.469353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -1.6977 -0.0001 1.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0034 -80.8995 -83.3568 0.0205 4.7803 -0.0064

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