GENERAL INFO

Title: 000207577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123479
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: -776.591914315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4047 -1.4088 0.1050 1.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8374 -90.0628 -92.6379 -13.3188 -2.2954 0.9440

JOB |

Energies

Energy Value Units
SCF Done: -776.591894345 Eh
Zero-point correction 0.205637 Eh
Thermal correction to Energy 0.219697 Eh
Thermal correction to Enthalpy 0.220641 Eh
Thermal correction to Gibbs Free Energy 0.162352 Eh
Sum of electronic and zero-point Energies -776.386257 Eh
Sum of electronic and thermal Energies -776.372198 Eh
Sum of electronic and thermal Enthalpies -776.371254 Eh
Sum of electronic and thermal Free Energies -776.429543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4138 -1.3664 0.3212 1.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2309 -89.5668 -92.7600 -13.3834 -0.5456 0.9957

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