GENERAL INFO

Title: 000027538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -584.864862447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2962 -4.5293 0.0010 6.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0408 -79.6997 -68.5373 -4.6623 -0.0007 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -584.864854447 Eh
Zero-point correction 0.137143 Eh
Thermal correction to Energy 0.147752 Eh
Thermal correction to Enthalpy 0.148696 Eh
Thermal correction to Gibbs Free Energy 0.099905 Eh
Sum of electronic and zero-point Energies -584.727712 Eh
Sum of electronic and thermal Energies -584.717103 Eh
Sum of electronic and thermal Enthalpies -584.716159 Eh
Sum of electronic and thermal Free Energies -584.764949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4233 4.3765 0.0010 6.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9971 -79.7618 -68.5372 -5.5847 0.0000 -0.0011

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