GENERAL INFO

Title: 000151798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 4 O 2
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: -1330.24225771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1486 0.3053 -1.4617 1.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2690 -111.8229 -132.2155 7.3056 -6.4182 6.7201

JOB |

Energies

Energy Value Units
SCF Done: -1330.24227150 Eh
Zero-point correction 0.223101 Eh
Thermal correction to Energy 0.240678 Eh
Thermal correction to Enthalpy 0.241623 Eh
Thermal correction to Gibbs Free Energy 0.173915 Eh
Sum of electronic and zero-point Energies -1330.019170 Eh
Sum of electronic and thermal Energies -1330.001593 Eh
Sum of electronic and thermal Enthalpies -1330.000649 Eh
Sum of electronic and thermal Free Energies -1330.068356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2100 -0.6112 1.3541 1.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6811 -114.7471 -128.0562 -7.1945 5.7543 10.1406

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