GENERAL INFO

Title: 000015061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 2
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: -679.339476265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0090 0.0002 0.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7911 -80.4098 -84.3557 -0.2523 31.4136 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -679.339474463 Eh
Zero-point correction 0.175883 Eh
Thermal correction to Energy 0.191355 Eh
Thermal correction to Enthalpy 0.192299 Eh
Thermal correction to Gibbs Free Energy 0.128245 Eh
Sum of electronic and zero-point Energies -679.163591 Eh
Sum of electronic and thermal Energies -679.148119 Eh
Sum of electronic and thermal Enthalpies -679.147175 Eh
Sum of electronic and thermal Free Energies -679.211229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 0.0090 0.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4515 -83.6944 -80.4105 -31.2554 -0.0406 -0.0190

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