GENERAL INFO

Title: 000116020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 N 2 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: -1889.95941069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.0003 -2.4729 2.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4239 -110.0111 -123.7240 25.1896 0.0056 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -1889.95943621 Eh
Zero-point correction 0.192466 Eh
Thermal correction to Energy 0.208978 Eh
Thermal correction to Enthalpy 0.209923 Eh
Thermal correction to Gibbs Free Energy 0.145796 Eh
Sum of electronic and zero-point Energies -1889.766970 Eh
Sum of electronic and thermal Energies -1889.750458 Eh
Sum of electronic and thermal Enthalpies -1889.749514 Eh
Sum of electronic and thermal Free Energies -1889.813640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 0.0066 2.4729 2.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0398 -95.3927 -123.4505 -19.2593 0.0386 -0.0629

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