GENERAL INFO

Title: 000253352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O4
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: -1019.84183840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4271 -7.1640 -0.0023 7.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3418 -108.3689 -122.9750 2.4410 0.0021 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1019.84183831 Eh
Zero-point correction 0.218306 Eh
Thermal correction to Energy 0.235907 Eh
Thermal correction to Enthalpy 0.236851 Eh
Thermal correction to Gibbs Free Energy 0.169965 Eh
Sum of electronic and zero-point Energies -1019.623532 Eh
Sum of electronic and thermal Energies -1019.605932 Eh
Sum of electronic and thermal Enthalpies -1019.604987 Eh
Sum of electronic and thermal Free Energies -1019.671873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4234 -7.1642 0.0004 7.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3323 -108.0451 -122.9750 -2.4307 0.0033 0.0030

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