GENERAL INFO

Title: 000028613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22934
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: -1100.56032990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7795 -9.1781 -0.1348 9.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0599 -82.5564 -95.5403 26.5003 -0.6323 -1.5028

JOB |

Energies

Energy Value Units
SCF Done: -1100.56032346 Eh
Zero-point correction 0.153260 Eh
Thermal correction to Energy 0.166152 Eh
Thermal correction to Enthalpy 0.167097 Eh
Thermal correction to Gibbs Free Energy 0.112463 Eh
Sum of electronic and zero-point Energies -1100.407063 Eh
Sum of electronic and thermal Energies -1100.394171 Eh
Sum of electronic and thermal Enthalpies -1100.393227 Eh
Sum of electronic and thermal Free Energies -1100.447861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6147 -9.1938 -0.7860 9.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2085 -84.2046 -95.8066 30.6989 1.8090 -1.6523

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