GENERAL INFO

Title: 000148223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80377
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: -605.850115154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2243 -1.5279 0.0001 2.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3025 -60.9578 -68.9034 -3.1340 0.0009 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -605.850099064 Eh
Zero-point correction 0.146658 Eh
Thermal correction to Energy 0.156833 Eh
Thermal correction to Enthalpy 0.157777 Eh
Thermal correction to Gibbs Free Energy 0.110898 Eh
Sum of electronic and zero-point Energies -605.703441 Eh
Sum of electronic and thermal Energies -605.693266 Eh
Sum of electronic and thermal Enthalpies -605.692322 Eh
Sum of electronic and thermal Free Energies -605.739201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2951 1.4191 -0.0001 2.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9202 -61.4882 -68.9036 4.6482 -0.0011 -0.0007

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