GENERAL INFO

Title: 000087710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 O 1
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: -717.204175261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4084 5.2724 -1.6283 11.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2434 -93.0143 -89.8262 7.6938 -4.4072 -2.7808

JOB |

Energies

Energy Value Units
SCF Done: -717.204172208 Eh
Zero-point correction 0.173885 Eh
Thermal correction to Energy 0.186002 Eh
Thermal correction to Enthalpy 0.186946 Eh
Thermal correction to Gibbs Free Energy 0.134807 Eh
Sum of electronic and zero-point Energies -717.030287 Eh
Sum of electronic and thermal Energies -717.018170 Eh
Sum of electronic and thermal Enthalpies -717.017226 Eh
Sum of electronic and thermal Free Energies -717.069365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4260 -5.3567 -1.1778 11.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3852 -89.6807 -93.1643 -8.7938 -0.4271 -2.9476

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