GENERAL INFO

Title: 000084276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 3 Si 1
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: -954.095849196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3371 -0.3328 0.6914 0.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6584 -75.3703 -87.6452 0.3156 -0.2183 -1.7328

JOB |

Energies

Energy Value Units
SCF Done: -954.095843914 Eh
Zero-point correction 0.220941 Eh
Thermal correction to Energy 0.240465 Eh
Thermal correction to Enthalpy 0.241409 Eh
Thermal correction to Gibbs Free Energy 0.170964 Eh
Sum of electronic and zero-point Energies -953.874903 Eh
Sum of electronic and thermal Energies -953.855379 Eh
Sum of electronic and thermal Enthalpies -953.854435 Eh
Sum of electronic and thermal Free Energies -953.924880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3059 0.3748 -0.6842 0.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6502 -75.3029 -87.6752 0.3272 0.3027 -1.4531

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