GENERAL INFO

Title: 000138536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -832.943181984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0016 3.6983 3.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9806 -81.9903 -63.7094 -0.0016 -0.0053 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -832.943181517 Eh
Zero-point correction 0.077628 Eh
Thermal correction to Energy 0.090173 Eh
Thermal correction to Enthalpy 0.091117 Eh
Thermal correction to Gibbs Free Energy 0.036268 Eh
Sum of electronic and zero-point Energies -832.865554 Eh
Sum of electronic and thermal Energies -832.853009 Eh
Sum of electronic and thermal Enthalpies -832.852065 Eh
Sum of electronic and thermal Free Energies -832.906914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0015 3.6985 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9908 -81.9806 -64.7058 -0.0018 -0.0020 -0.0036

Report data Creative Commons License
This HTML file Creative Commons License