GENERAL INFO

Title: 000125083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 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: -680.353504507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0540 1.9253 -0.3719 3.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9101 -84.6238 -86.0680 -16.4656 0.7475 -0.8358

JOB |

Energies

Energy Value Units
SCF Done: -680.353484196 Eh
Zero-point correction 0.189659 Eh
Thermal correction to Energy 0.203199 Eh
Thermal correction to Enthalpy 0.204143 Eh
Thermal correction to Gibbs Free Energy 0.147424 Eh
Sum of electronic and zero-point Energies -680.163825 Eh
Sum of electronic and thermal Energies -680.150285 Eh
Sum of electronic and thermal Enthalpies -680.149341 Eh
Sum of electronic and thermal Free Energies -680.206061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0177 2.0028 0.2326 3.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5340 -85.1238 -86.1959 16.6441 -0.4588 0.5296

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