GENERAL INFO

Title: 000097349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63615
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: -663.595357627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3169 -0.9354 0.8653 1.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4068 -88.9064 -72.5699 2.8045 5.2064 1.8412

JOB |

Energies

Energy Value Units
SCF Done: -663.595363341 Eh
Zero-point correction 0.210155 Eh
Thermal correction to Energy 0.223256 Eh
Thermal correction to Enthalpy 0.224201 Eh
Thermal correction to Gibbs Free Energy 0.169496 Eh
Sum of electronic and zero-point Energies -663.385208 Eh
Sum of electronic and thermal Energies -663.372107 Eh
Sum of electronic and thermal Enthalpies -663.371163 Eh
Sum of electronic and thermal Free Energies -663.425867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3096 -0.8031 -0.9920 1.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3698 -88.0924 -73.4175 -3.4902 4.7573 -4.0569

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