GENERAL INFO

Title: 000179214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 3 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -470.212462189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4853 2.4713 0.0012 3.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4079 -75.1950 -54.7168 -15.2707 -0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -470.212480573 Eh
Zero-point correction 0.107544 Eh
Thermal correction to Energy 0.115741 Eh
Thermal correction to Enthalpy 0.116685 Eh
Thermal correction to Gibbs Free Energy 0.074522 Eh
Sum of electronic and zero-point Energies -470.104936 Eh
Sum of electronic and thermal Energies -470.096740 Eh
Sum of electronic and thermal Enthalpies -470.095795 Eh
Sum of electronic and thermal Free Energies -470.137958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3311 2.8214 0.0011 3.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2652 -77.5688 -54.7170 -14.6474 -0.0002 0.0010

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