GENERAL INFO

Title: 000035010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1100.54322587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7717 1.8064 0.0040 1.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7480 -101.5206 -86.0127 14.5026 0.0262 -0.0247

JOB |

Energies

Energy Value Units
SCF Done: -1100.54320261 Eh
Zero-point correction 0.152986 Eh
Thermal correction to Energy 0.164580 Eh
Thermal correction to Enthalpy 0.165524 Eh
Thermal correction to Gibbs Free Energy 0.114051 Eh
Sum of electronic and zero-point Energies -1100.390216 Eh
Sum of electronic and thermal Energies -1100.378623 Eh
Sum of electronic and thermal Enthalpies -1100.377679 Eh
Sum of electronic and thermal Free Energies -1100.429152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6300 -1.8601 0.0012 1.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4958 -98.1472 -86.0124 16.7558 -0.0040 -0.0029

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