GENERAL INFO

Title: 000127092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 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: -546.825466781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2109 0.2027 0.8772 0.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2311 -69.2400 -58.6891 -16.0603 -3.3531 0.3842

JOB |

Energies

Energy Value Units
SCF Done: -546.825479371 Eh
Zero-point correction 0.131612 Eh
Thermal correction to Energy 0.141818 Eh
Thermal correction to Enthalpy 0.142762 Eh
Thermal correction to Gibbs Free Energy 0.094745 Eh
Sum of electronic and zero-point Energies -546.693867 Eh
Sum of electronic and thermal Energies -546.683661 Eh
Sum of electronic and thermal Enthalpies -546.682717 Eh
Sum of electronic and thermal Free Energies -546.730735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2157 0.3870 0.8114 0.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8906 -67.9970 -59.4555 -16.1169 -0.1568 2.2194

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