GENERAL INFO

Title: 000121597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 O 4
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: -927.769509966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1732 -0.0022 -0.0006 6.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5257 -82.0394 -114.0595 -0.0078 0.0000 -3.1831

JOB |

Energies

Energy Value Units
SCF Done: -927.769511591 Eh
Zero-point correction 0.217877 Eh
Thermal correction to Energy 0.235366 Eh
Thermal correction to Enthalpy 0.236310 Eh
Thermal correction to Gibbs Free Energy 0.171100 Eh
Sum of electronic and zero-point Energies -927.551634 Eh
Sum of electronic and thermal Energies -927.534146 Eh
Sum of electronic and thermal Enthalpies -927.533202 Eh
Sum of electronic and thermal Free Energies -927.598412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1732 0.0004 -0.0011 6.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5052 -81.9120 -114.1868 0.0057 0.0008 2.4583

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