GENERAL INFO

Title: 000090179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 N 3 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: -1007.34255779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0443 -6.1599 -0.5347 6.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2489 -76.2983 -74.4649 0.8080 1.0363 0.6253

JOB |

Energies

Energy Value Units
SCF Done: -1007.34254380 Eh
Zero-point correction 0.145169 Eh
Thermal correction to Energy 0.156938 Eh
Thermal correction to Enthalpy 0.157883 Eh
Thermal correction to Gibbs Free Energy 0.105657 Eh
Sum of electronic and zero-point Energies -1007.197375 Eh
Sum of electronic and thermal Energies -1007.185605 Eh
Sum of electronic and thermal Enthalpies -1007.184661 Eh
Sum of electronic and thermal Free Energies -1007.236887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3959 6.4536 0.3325 6.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0634 -76.2751 -74.4701 -5.6086 -0.9572 0.7007

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