GENERAL INFO

Title: 000229071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3HN3O
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: -353.834022111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0769 -3.5748 0.0003 4.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5977 -36.2447 -38.0299 8.5415 -0.0011 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -353.834032819 Eh
Zero-point correction 0.040083 Eh
Thermal correction to Energy 0.046668 Eh
Thermal correction to Enthalpy 0.047612 Eh
Thermal correction to Gibbs Free Energy 0.009317 Eh
Sum of electronic and zero-point Energies -353.793950 Eh
Sum of electronic and thermal Energies -353.787365 Eh
Sum of electronic and thermal Enthalpies -353.786420 Eh
Sum of electronic and thermal Free Energies -353.824716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7909 -3.0502 0.0003 4.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1293 -40.6416 -38.0300 9.6506 -0.0011 -0.0004

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