GENERAL INFO

Title: 000263422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6BrClN2S
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: -1212.60850394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0757 0.3969 0.0052 0.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4716 -91.7069 -88.3040 -8.5446 -0.7386 0.3373

JOB |

Energies

Energy Value Units
SCF Done: -1212.60856559 Eh
Zero-point correction 0.110171 Eh
Thermal correction to Energy 0.122232 Eh
Thermal correction to Enthalpy 0.123176 Eh
Thermal correction to Gibbs Free Energy 0.070153 Eh
Sum of electronic and zero-point Energies -1212.498395 Eh
Sum of electronic and thermal Energies -1212.486334 Eh
Sum of electronic and thermal Enthalpies -1212.485390 Eh
Sum of electronic and thermal Free Energies -1212.538412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 -0.4042 0.0060 0.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3816 -88.6207 -88.3500 10.0825 0.0222 0.0044

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