GENERAL INFO

Title: 000266439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4O
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: -449.700533217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8531 0.7435 -2.0053 4.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5313 -52.5059 -57.8692 2.0137 -3.4746 -1.3363

JOB |

Energies

Energy Value Units
SCF Done: -449.700525764 Eh
Zero-point correction 0.111769 Eh
Thermal correction to Energy 0.119059 Eh
Thermal correction to Enthalpy 0.120003 Eh
Thermal correction to Gibbs Free Energy 0.079503 Eh
Sum of electronic and zero-point Energies -449.588757 Eh
Sum of electronic and thermal Energies -449.581467 Eh
Sum of electronic and thermal Enthalpies -449.580523 Eh
Sum of electronic and thermal Free Energies -449.621022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6543 -2.4632 0.0027 4.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6468 -56.2535 -53.0721 5.0792 -0.0080 0.0137

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