GENERAL INFO

Title: 000067131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -603.882009084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1671 2.7386 -0.1190 5.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8683 -33.6211 -66.4168 1.2891 0.0570 0.0529

JOB |

Energies

Energy Value Units
SCF Done: -603.882008611 Eh
Zero-point correction 0.113917 Eh
Thermal correction to Energy 0.124221 Eh
Thermal correction to Enthalpy 0.125165 Eh
Thermal correction to Gibbs Free Energy 0.076786 Eh
Sum of electronic and zero-point Energies -603.768091 Eh
Sum of electronic and thermal Energies -603.757788 Eh
Sum of electronic and thermal Enthalpies -603.756844 Eh
Sum of electronic and thermal Free Energies -603.805223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7261 2.6553 0.0001 6.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6607 -33.6513 -66.4231 1.9032 -0.0065 0.0016

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