GENERAL INFO

Title: /BP86_BS1_optimized_structures gabN_bmodm_reacp8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194317
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C12H36Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RBP86
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2434.44018455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0017 3.0894 3.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9026 -204.9100 -243.1202 0.0086 -0.0027 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2434.44018455 Eh
Zero-point correction 0.519015 Eh
Thermal correction to Energy 0.557817 Eh
Thermal correction to Enthalpy 0.558762 Eh
Thermal correction to Gibbs Free Energy 0.452808 Eh
Sum of electronic and zero-point Energies -2433.921170 Eh
Sum of electronic and thermal Energies -2433.882367 Eh
Sum of electronic and thermal Enthalpies -2433.881423 Eh
Sum of electronic and thermal Free Energies -2433.987377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0017 3.0894 3.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9026 -204.9100 -243.1202 0.0086 -0.0027 0.0002

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