GENERAL INFO

Title: 000225487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N6O3
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: -938.776968648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3221 2.2163 0.0002 6.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0321 -104.9346 -109.6243 20.2199 -0.0004 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -938.776972231 Eh
Zero-point correction 0.185402 Eh
Thermal correction to Energy 0.200436 Eh
Thermal correction to Enthalpy 0.201380 Eh
Thermal correction to Gibbs Free Energy 0.141120 Eh
Sum of electronic and zero-point Energies -938.591570 Eh
Sum of electronic and thermal Energies -938.576536 Eh
Sum of electronic and thermal Enthalpies -938.575592 Eh
Sum of electronic and thermal Free Energies -938.635853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3071 -2.2585 -0.0002 6.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9225 -105.1808 -109.6245 -20.3001 0.0007 0.0035

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