GENERAL INFO

Title: 000013760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 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: -1521.40453982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.2324 -0.0004 0.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5976 -112.8344 -129.5323 -0.0028 -6.5718 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -1521.40454249 Eh
Zero-point correction 0.236983 Eh
Thermal correction to Energy 0.253329 Eh
Thermal correction to Enthalpy 0.254273 Eh
Thermal correction to Gibbs Free Energy 0.189504 Eh
Sum of electronic and zero-point Energies -1521.167559 Eh
Sum of electronic and thermal Energies -1521.151213 Eh
Sum of electronic and thermal Enthalpies -1521.150269 Eh
Sum of electronic and thermal Free Energies -1521.215038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.2324 -0.0001 0.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4907 -112.7470 -129.6396 -0.0010 6.4977 0.0001

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