GENERAL INFO

Title: 000152746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 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: -736.053124998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8793 -3.6248 0.0008 4.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3367 -107.8863 -85.4413 -3.2412 -0.0127 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -736.053122665 Eh
Zero-point correction 0.152567 Eh
Thermal correction to Energy 0.164026 Eh
Thermal correction to Enthalpy 0.164970 Eh
Thermal correction to Gibbs Free Energy 0.114733 Eh
Sum of electronic and zero-point Energies -735.900555 Eh
Sum of electronic and thermal Energies -735.889097 Eh
Sum of electronic and thermal Enthalpies -735.888153 Eh
Sum of electronic and thermal Free Energies -735.938389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8553 -3.6371 0.0008 4.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6875 -107.4603 -85.4412 -3.1986 -0.0126 0.0032

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