GENERAL INFO

Title: 000147296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 S 2
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: -1567.81737702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3760 -0.6606 0.7738 1.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6477 -145.4077 -141.2740 -2.8948 -0.5231 -12.8678

JOB |

Energies

Energy Value Units
SCF Done: -1567.81734078 Eh
Zero-point correction 0.315059 Eh
Thermal correction to Energy 0.335270 Eh
Thermal correction to Enthalpy 0.336214 Eh
Thermal correction to Gibbs Free Energy 0.261045 Eh
Sum of electronic and zero-point Energies -1567.502282 Eh
Sum of electronic and thermal Energies -1567.482071 Eh
Sum of electronic and thermal Enthalpies -1567.481127 Eh
Sum of electronic and thermal Free Energies -1567.556296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5236 0.1901 -0.7562 1.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4905 -146.5103 -139.9562 -3.2612 -3.0026 -12.3029

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