GENERAL INFO

Title: 000099418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 3 O 1
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: -970.355359337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5468 -5.2987 1.8058 6.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6398 -70.2987 -80.0286 4.4306 -6.6098 1.8499

JOB |

Energies

Energy Value Units
SCF Done: -970.355340781 Eh
Zero-point correction 0.147160 Eh
Thermal correction to Energy 0.158973 Eh
Thermal correction to Enthalpy 0.159918 Eh
Thermal correction to Gibbs Free Energy 0.107803 Eh
Sum of electronic and zero-point Energies -970.208180 Eh
Sum of electronic and thermal Energies -970.196367 Eh
Sum of electronic and thermal Enthalpies -970.195423 Eh
Sum of electronic and thermal Free Energies -970.247538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7766 5.1143 -1.9893 6.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9513 -70.6919 -79.6168 -5.6424 7.5905 1.7397

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