GENERAL INFO

Title: 000020462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 1 N 4 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: -1064.84993689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 -7.0754 -0.2323 7.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8124 -93.0841 -88.1470 6.3063 -0.2451 -1.6924

JOB |

Energies

Energy Value Units
SCF Done: -1064.84987921 Eh
Zero-point correction 0.189331 Eh
Thermal correction to Energy 0.203114 Eh
Thermal correction to Enthalpy 0.204058 Eh
Thermal correction to Gibbs Free Energy 0.147085 Eh
Sum of electronic and zero-point Energies -1064.660549 Eh
Sum of electronic and thermal Energies -1064.646765 Eh
Sum of electronic and thermal Enthalpies -1064.645821 Eh
Sum of electronic and thermal Free Energies -1064.702794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5157 6.9115 -0.2554 7.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4238 -88.0277 -88.1492 6.8632 -0.0202 1.7051

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