GENERAL INFO

Title: 000012913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 4 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: -944.758603296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9003 0.7603 3.9418 5.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2399 -132.2099 -112.6234 -7.2523 -3.5880 -6.8192

JOB |

Energies

Energy Value Units
SCF Done: -944.758600259 Eh
Zero-point correction 0.213940 Eh
Thermal correction to Energy 0.231012 Eh
Thermal correction to Enthalpy 0.231956 Eh
Thermal correction to Gibbs Free Energy 0.166255 Eh
Sum of electronic and zero-point Energies -944.544660 Eh
Sum of electronic and thermal Energies -944.527588 Eh
Sum of electronic and thermal Enthalpies -944.526644 Eh
Sum of electronic and thermal Free Energies -944.592345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1189 -1.7619 -3.3563 5.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1392 -134.3438 -109.9522 7.8041 -0.4021 -0.5446

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