GENERAL INFO

Title: 000158250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 1 N 5 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: -1195.34650713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7515 -3.3035 0.0629 4.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8952 -102.1434 -100.1171 -21.2667 -0.1271 -0.4644

JOB |

Energies

Energy Value Units
SCF Done: -1195.34657731 Eh
Zero-point correction 0.211717 Eh
Thermal correction to Energy 0.227729 Eh
Thermal correction to Enthalpy 0.228673 Eh
Thermal correction to Gibbs Free Energy 0.165037 Eh
Sum of electronic and zero-point Energies -1195.134860 Eh
Sum of electronic and thermal Energies -1195.118849 Eh
Sum of electronic and thermal Enthalpies -1195.117905 Eh
Sum of electronic and thermal Free Energies -1195.181541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9945 3.0030 -0.0570 4.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8213 -98.0557 -100.1189 20.6949 0.2142 -0.4832

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