GENERAL INFO

Title: 000165882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 3
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: -776.623386540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2487 7.0806 -0.0003 7.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4504 -84.0543 -95.9555 0.9501 -0.0015 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -776.623388555 Eh
Zero-point correction 0.204560 Eh
Thermal correction to Energy 0.218716 Eh
Thermal correction to Enthalpy 0.219660 Eh
Thermal correction to Gibbs Free Energy 0.163077 Eh
Sum of electronic and zero-point Energies -776.418828 Eh
Sum of electronic and thermal Energies -776.404673 Eh
Sum of electronic and thermal Enthalpies -776.403728 Eh
Sum of electronic and thermal Free Energies -776.460312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1167 -7.0840 -0.0003 7.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5094 -84.8227 -95.9555 0.5600 0.0014 -0.0030

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