GENERAL INFO

Title: 000170460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -548.044201406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8362 8.4380 -0.0564 10.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8270 -63.1516 -63.5020 2.9102 -0.3592 -0.0271

JOB |

Energies

Energy Value Units
SCF Done: -548.044197623 Eh
Zero-point correction 0.152157 Eh
Thermal correction to Energy 0.162064 Eh
Thermal correction to Enthalpy 0.163009 Eh
Thermal correction to Gibbs Free Energy 0.116249 Eh
Sum of electronic and zero-point Energies -547.892040 Eh
Sum of electronic and thermal Energies -547.882133 Eh
Sum of electronic and thermal Enthalpies -547.881189 Eh
Sum of electronic and thermal Free Energies -547.927948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5453 -8.6321 0.0552 10.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2446 -63.6487 -63.5025 -4.8000 0.3737 -0.0178

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