GENERAL INFO

Title: 000040542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 3 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: -1044.16969821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7973 5.0920 0.0022 6.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8527 -71.5245 -83.5759 6.6507 0.0084 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1044.16971867 Eh
Zero-point correction 0.127515 Eh
Thermal correction to Energy 0.139134 Eh
Thermal correction to Enthalpy 0.140078 Eh
Thermal correction to Gibbs Free Energy 0.087983 Eh
Sum of electronic and zero-point Energies -1044.042204 Eh
Sum of electronic and thermal Energies -1044.030585 Eh
Sum of electronic and thermal Enthalpies -1044.029640 Eh
Sum of electronic and thermal Free Energies -1044.081736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6083 5.2276 0.0002 6.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9322 -71.3972 -83.5763 -9.9245 0.0005 0.0015

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