GENERAL INFO

Title: 000078427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1565.48580793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -1.6329 0.1133 1.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2348 -127.3012 -150.5883 0.0120 0.0057 -0.6727

JOB |

Energies

Energy Value Units
SCF Done: -1565.48580718 Eh
Zero-point correction 0.272892 Eh
Thermal correction to Energy 0.289940 Eh
Thermal correction to Enthalpy 0.290884 Eh
Thermal correction to Gibbs Free Energy 0.228706 Eh
Sum of electronic and zero-point Energies -1565.212916 Eh
Sum of electronic and thermal Energies -1565.195867 Eh
Sum of electronic and thermal Enthalpies -1565.194923 Eh
Sum of electronic and thermal Free Energies -1565.257101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -1.6342 -0.0938 1.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2348 -126.6135 -150.6032 -0.0110 0.0066 0.3955

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