GENERAL INFO

Title: 000058529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -588.294822529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1593 -0.3418 -2.9569 3.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2162 -75.2158 -81.5788 2.1068 -7.3936 -0.0677

JOB |

Energies

Energy Value Units
SCF Done: -588.294820002 Eh
Zero-point correction 0.192334 Eh
Thermal correction to Energy 0.203682 Eh
Thermal correction to Enthalpy 0.204626 Eh
Thermal correction to Gibbs Free Energy 0.155068 Eh
Sum of electronic and zero-point Energies -588.102486 Eh
Sum of electronic and thermal Energies -588.091138 Eh
Sum of electronic and thermal Enthalpies -588.090194 Eh
Sum of electronic and thermal Free Energies -588.139752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2579 -1.6381 2.4373 3.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9832 -77.8213 -80.1441 -5.7529 3.0798 3.4787

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