GENERAL INFO

Title: 000254184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN4O
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: -1138.56053292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6648 1.1464 -1.8051 6.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2984 -98.0197 -96.8620 -5.7977 -7.3933 -4.8270

JOB |

Energies

Energy Value Units
SCF Done: -1138.56054739 Eh
Zero-point correction 0.159535 Eh
Thermal correction to Energy 0.172108 Eh
Thermal correction to Enthalpy 0.173052 Eh
Thermal correction to Gibbs Free Energy 0.117590 Eh
Sum of electronic and zero-point Energies -1138.401013 Eh
Sum of electronic and thermal Energies -1138.388439 Eh
Sum of electronic and thermal Enthalpies -1138.387495 Eh
Sum of electronic and thermal Free Energies -1138.442957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7687 0.5632 -1.6894 6.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6995 -102.9633 -92.0355 -8.0951 0.0905 -0.4370

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