GENERAL INFO

Title: 000138999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1259.78868920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8926 -0.0031 0.0000 1.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9890 -91.5523 -97.4495 0.0011 0.0019 1.1259

JOB |

Energies

Energy Value Units
SCF Done: -1259.78874159 Eh
Zero-point correction 0.201086 Eh
Thermal correction to Energy 0.215015 Eh
Thermal correction to Enthalpy 0.215959 Eh
Thermal correction to Gibbs Free Energy 0.159920 Eh
Sum of electronic and zero-point Energies -1259.587656 Eh
Sum of electronic and thermal Energies -1259.573727 Eh
Sum of electronic and thermal Enthalpies -1259.572783 Eh
Sum of electronic and thermal Free Energies -1259.628821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8929 0.0016 0.0001 1.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3296 -91.8077 -97.1932 -0.0011 -0.0014 1.6463

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