GENERAL INFO

Title: 000025808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -663.598539817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6481 -0.6506 -0.2781 3.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1696 -79.7388 -74.1938 -14.7420 1.4071 1.3640

JOB |

Energies

Energy Value Units
SCF Done: -663.598547585 Eh
Zero-point correction 0.209981 Eh
Thermal correction to Energy 0.223300 Eh
Thermal correction to Enthalpy 0.224244 Eh
Thermal correction to Gibbs Free Energy 0.168822 Eh
Sum of electronic and zero-point Energies -663.388567 Eh
Sum of electronic and thermal Energies -663.375247 Eh
Sum of electronic and thermal Enthalpies -663.374303 Eh
Sum of electronic and thermal Free Energies -663.429726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6632 -0.5826 -0.2233 3.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3686 -80.3439 -74.0866 -14.8384 0.5713 0.9363

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