GENERAL INFO

Title: 000210505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 1
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: -472.871887936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2816 4.3353 -0.0238 6.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3839 -51.9042 -61.2373 6.3510 -0.2686 -0.0543

JOB |

Energies

Energy Value Units
SCF Done: -472.871889525 Eh
Zero-point correction 0.149345 Eh
Thermal correction to Energy 0.159457 Eh
Thermal correction to Enthalpy 0.160401 Eh
Thermal correction to Gibbs Free Energy 0.114243 Eh
Sum of electronic and zero-point Energies -472.722544 Eh
Sum of electronic and thermal Energies -472.712433 Eh
Sum of electronic and thermal Enthalpies -472.711488 Eh
Sum of electronic and thermal Free Energies -472.757646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2361 -4.3798 0.0067 6.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6762 -52.8200 -61.2396 -6.9880 -0.0012 0.0194

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