GENERAL INFO

Title: 000254407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN4O2
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: -1061.56100125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4781 -1.9805 -0.0043 2.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3955 -84.2419 -83.2423 -15.0859 0.0138 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1061.56097411 Eh
Zero-point correction 0.140682 Eh
Thermal correction to Energy 0.152979 Eh
Thermal correction to Enthalpy 0.153923 Eh
Thermal correction to Gibbs Free Energy 0.101948 Eh
Sum of electronic and zero-point Energies -1061.420292 Eh
Sum of electronic and thermal Energies -1061.407996 Eh
Sum of electronic and thermal Enthalpies -1061.407051 Eh
Sum of electronic and thermal Free Energies -1061.459026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0399 -2.2416 -0.0045 2.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4473 -76.4245 -83.2412 -16.9044 0.0135 0.0046

Report data Creative Commons License
This HTML file Creative Commons License