GENERAL INFO

Title: 000101229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 1 N 4 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: -982.935583020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2172 3.5714 0.2421 4.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1072 -65.1328 -69.0803 0.2586 -1.1024 -0.4258

JOB |

Energies

Energy Value Units
SCF Done: -982.935565837 Eh
Zero-point correction 0.083380 Eh
Thermal correction to Energy 0.092511 Eh
Thermal correction to Enthalpy 0.093455 Eh
Thermal correction to Gibbs Free Energy 0.048001 Eh
Sum of electronic and zero-point Energies -982.852186 Eh
Sum of electronic and thermal Energies -982.843055 Eh
Sum of electronic and thermal Enthalpies -982.842111 Eh
Sum of electronic and thermal Free Energies -982.887564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9049 -1.5503 -0.2779 4.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3102 -77.6550 -69.1087 -1.4051 -0.6863 -1.0358

Report data Creative Commons License
This HTML file Creative Commons License