GENERAL INFO

Title: 000269200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O2
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: -848.759802159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1088 2.3409 -1.1190 4.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8242 -109.5696 -109.0551 -13.6700 5.1812 0.6812

JOB |

Energies

Energy Value Units
SCF Done: -848.759806215 Eh
Zero-point correction 0.213705 Eh
Thermal correction to Energy 0.229988 Eh
Thermal correction to Enthalpy 0.230932 Eh
Thermal correction to Gibbs Free Energy 0.168614 Eh
Sum of electronic and zero-point Energies -848.546101 Eh
Sum of electronic and thermal Energies -848.529818 Eh
Sum of electronic and thermal Enthalpies -848.528874 Eh
Sum of electronic and thermal Free Energies -848.591192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2935 -2.2681 -0.1943 4.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2849 -111.7812 -108.5047 10.6109 2.8553 0.3098

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