GENERAL INFO

Title: 000145347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 S 4
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: -2398.27057077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.0165 -0.0009 3.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5214 -163.0541 -174.7716 0.0019 -9.4138 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -2398.27057910 Eh
Zero-point correction 0.259592 Eh
Thermal correction to Energy 0.279455 Eh
Thermal correction to Enthalpy 0.280399 Eh
Thermal correction to Gibbs Free Energy 0.210749 Eh
Sum of electronic and zero-point Energies -2398.010987 Eh
Sum of electronic and thermal Energies -2397.991124 Eh
Sum of electronic and thermal Enthalpies -2397.990180 Eh
Sum of electronic and thermal Free Energies -2398.059830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0165 0.0000 3.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3810 -161.6434 -174.9117 -0.0002 -9.1541 -0.0001

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