GENERAL INFO

Title: 000278151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4N4O2
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: -485.463718143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4166 0.0706 0.0059 4.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1145 -47.6164 -49.9220 5.3909 -0.0159 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -485.463718722 Eh
Zero-point correction 0.086436 Eh
Thermal correction to Energy 0.094178 Eh
Thermal correction to Enthalpy 0.095122 Eh
Thermal correction to Gibbs Free Energy 0.053471 Eh
Sum of electronic and zero-point Energies -485.377283 Eh
Sum of electronic and thermal Energies -485.369541 Eh
Sum of electronic and thermal Enthalpies -485.368597 Eh
Sum of electronic and thermal Free Energies -485.410248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4135 0.1787 0.0059 4.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3842 -48.2771 -49.9220 6.2073 0.0160 0.0087

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