GENERAL INFO

Title: 000064131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 4 O 3
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: -1214.01322354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 0.8906 -1.6347 1.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3924 -104.1692 -98.9237 -3.4105 5.3162 3.3122

JOB |

Energies

Energy Value Units
SCF Done: -1214.01322652 Eh
Zero-point correction 0.178981 Eh
Thermal correction to Energy 0.193995 Eh
Thermal correction to Enthalpy 0.194939 Eh
Thermal correction to Gibbs Free Energy 0.136495 Eh
Sum of electronic and zero-point Energies -1213.834245 Eh
Sum of electronic and thermal Energies -1213.819232 Eh
Sum of electronic and thermal Enthalpies -1213.818288 Eh
Sum of electronic and thermal Free Energies -1213.876732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2667 -0.9184 -1.5969 1.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8726 -105.6028 -99.2462 -3.0280 -4.3691 -4.2074

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