GENERAL INFO

Title: 000283848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4O2
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: -524.861681556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 2.6353 1.7532 3.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2453 -63.6251 -59.3417 -14.3352 12.5589 -11.1618

JOB |

Energies

Energy Value Units
SCF Done: -524.861667080 Eh
Zero-point correction 0.114556 Eh
Thermal correction to Energy 0.125139 Eh
Thermal correction to Enthalpy 0.126083 Eh
Thermal correction to Gibbs Free Energy 0.077172 Eh
Sum of electronic and zero-point Energies -524.747111 Eh
Sum of electronic and thermal Energies -524.736528 Eh
Sum of electronic and thermal Enthalpies -524.735584 Eh
Sum of electronic and thermal Free Energies -524.784495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8899 -3.0327 -0.1743 3.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9826 -73.0381 -58.8490 -3.5452 -15.0323 2.8766

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