GENERAL INFO

Title: 000250022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN4O
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: -1139.74282590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8499 4.2307 -0.4202 6.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1369 -104.1585 -100.3641 -10.2772 1.2082 3.9649

JOB |

Energies

Energy Value Units
SCF Done: -1139.74282548 Eh
Zero-point correction 0.181411 Eh
Thermal correction to Energy 0.195462 Eh
Thermal correction to Enthalpy 0.196406 Eh
Thermal correction to Gibbs Free Energy 0.139486 Eh
Sum of electronic and zero-point Energies -1139.561414 Eh
Sum of electronic and thermal Energies -1139.547364 Eh
Sum of electronic and thermal Enthalpies -1139.546419 Eh
Sum of electronic and thermal Free Energies -1139.603339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6351 -4.4622 0.4471 6.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4095 -101.5554 -100.5573 11.6436 -0.8710 4.1628

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