GENERAL INFO

Title: 000020945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -605.863492806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1699 -0.0001 0.0019 3.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0080 -59.5851 -68.8210 0.0008 -0.0073 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -605.863492807 Eh
Zero-point correction 0.146579 Eh
Thermal correction to Energy 0.157678 Eh
Thermal correction to Enthalpy 0.158622 Eh
Thermal correction to Gibbs Free Energy 0.109658 Eh
Sum of electronic and zero-point Energies -605.716914 Eh
Sum of electronic and thermal Energies -605.705815 Eh
Sum of electronic and thermal Enthalpies -605.704870 Eh
Sum of electronic and thermal Free Energies -605.753835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1699 0.0000 0.0019 3.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0668 -59.5851 -68.8210 0.0000 0.0074 0.0003

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