GENERAL INFO

Title: 000094677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 5 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: -814.297772448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7328 -3.3367 -0.6665 5.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7343 -109.7975 -100.7417 0.5663 -0.2688 -0.8502

JOB |

Energies

Energy Value Units
SCF Done: -814.297827740 Eh
Zero-point correction 0.278612 Eh
Thermal correction to Energy 0.294746 Eh
Thermal correction to Enthalpy 0.295690 Eh
Thermal correction to Gibbs Free Energy 0.233247 Eh
Sum of electronic and zero-point Energies -814.019215 Eh
Sum of electronic and thermal Energies -814.003082 Eh
Sum of electronic and thermal Enthalpies -814.002138 Eh
Sum of electronic and thermal Free Energies -814.064581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7574 -3.1872 -1.1122 5.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7751 -109.2606 -101.2061 0.9236 0.1764 -2.1009

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