GENERAL INFO

Title: 000072832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 5 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: -1035.86875793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2317 -1.1187 -0.0016 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2371 -111.9932 -121.1380 -15.8452 0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1035.86875848 Eh
Zero-point correction 0.206405 Eh
Thermal correction to Energy 0.223901 Eh
Thermal correction to Enthalpy 0.224845 Eh
Thermal correction to Gibbs Free Energy 0.158134 Eh
Sum of electronic and zero-point Energies -1035.662354 Eh
Sum of electronic and thermal Energies -1035.644857 Eh
Sum of electronic and thermal Enthalpies -1035.643913 Eh
Sum of electronic and thermal Free Energies -1035.710625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2261 1.1298 0.0017 2.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3547 -111.8146 -121.1380 15.3758 -0.0013 -0.0007

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