GENERAL INFO

Title: 000023689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -909.072953701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2360 -2.1139 -0.0008 2.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4521 -67.8025 -64.6881 -12.1077 -0.0008 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -909.072948944 Eh
Zero-point correction 0.101898 Eh
Thermal correction to Energy 0.111218 Eh
Thermal correction to Enthalpy 0.112162 Eh
Thermal correction to Gibbs Free Energy 0.066890 Eh
Sum of electronic and zero-point Energies -908.971051 Eh
Sum of electronic and thermal Energies -908.961731 Eh
Sum of electronic and thermal Enthalpies -908.960787 Eh
Sum of electronic and thermal Free Energies -909.006059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7350 1.9965 0.0008 2.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5115 -53.4175 -64.6875 14.0051 0.0009 -0.0001

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