GENERAL INFO

Title: Monocationic_Conformer_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479115
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H13BrN3OS
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3905.16622935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0161 12.1547 -0.8767 26.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0678 -77.6956 -143.4315 72.7889 -6.0213 -9.6220

JOB |

Energies

Energy Value Units
SCF Done: -3905.16622935 Eh
Zero-point correction 0.280428 Eh
Thermal correction to Energy 0.298772 Eh
Thermal correction to Enthalpy 0.299716 Eh
Thermal correction to Gibbs Free Energy 0.233227 Eh
Sum of electronic and zero-point Energies -3904.885802 Eh
Sum of electronic and thermal Energies -3904.867458 Eh
Sum of electronic and thermal Enthalpies -3904.866513 Eh
Sum of electronic and thermal Free Energies -3904.933002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0161 12.1547 -0.8767 26.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0678 -77.6956 -143.4315 72.7889 -6.0213 -9.6220

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