GENERAL INFO

Title: 000241174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O
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: -565.072628843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9529 -2.1392 0.0765 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5198 -77.2645 -70.1497 -20.1689 1.4066 -1.9373

JOB |

Energies

Energy Value Units
SCF Done: -565.072637636 Eh
Zero-point correction 0.152598 Eh
Thermal correction to Energy 0.162440 Eh
Thermal correction to Enthalpy 0.163384 Eh
Thermal correction to Gibbs Free Energy 0.116825 Eh
Sum of electronic and zero-point Energies -564.920040 Eh
Sum of electronic and thermal Energies -564.910197 Eh
Sum of electronic and thermal Enthalpies -564.909253 Eh
Sum of electronic and thermal Free Energies -564.955813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9072 2.1811 -0.0280 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1981 -78.0720 -70.3008 -20.1246 -0.7866 2.3802

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