GENERAL INFO

Title: 000247578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6HClN4
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: -907.559410259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9291 0.0014 0.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0118 -71.3558 -66.5265 0.0017 -0.0007 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -907.559410258 Eh
Zero-point correction 0.060803 Eh
Thermal correction to Energy 0.069932 Eh
Thermal correction to Enthalpy 0.070876 Eh
Thermal correction to Gibbs Free Energy 0.025307 Eh
Sum of electronic and zero-point Energies -907.498607 Eh
Sum of electronic and thermal Energies -907.489479 Eh
Sum of electronic and thermal Enthalpies -907.488535 Eh
Sum of electronic and thermal Free Energies -907.534103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9291 0.0014 0.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0118 -70.5809 -66.5265 -0.0001 -0.0007 -0.0048

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