GENERAL INFO

Title: 000164572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1012.87218754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6758 -0.3399 0.0000 0.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6144 -89.4894 -113.7098 3.6511 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1012.87219845 Eh
Zero-point correction 0.205074 Eh
Thermal correction to Energy 0.217082 Eh
Thermal correction to Enthalpy 0.218026 Eh
Thermal correction to Gibbs Free Energy 0.166832 Eh
Sum of electronic and zero-point Energies -1012.667124 Eh
Sum of electronic and thermal Energies -1012.655116 Eh
Sum of electronic and thermal Enthalpies -1012.654172 Eh
Sum of electronic and thermal Free Energies -1012.705367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7523 -0.0808 0.0000 0.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3094 -86.5156 -113.7101 -0.9066 0.0000 0.0002

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