GENERAL INFO

Title: 000248210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O
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: -528.224046026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0372 -3.8582 -1.8741 4.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3988 -54.5917 -67.4314 3.4557 1.6607 4.8961

JOB |

Energies

Energy Value Units
SCF Done: -528.224044983 Eh
Zero-point correction 0.168064 Eh
Thermal correction to Energy 0.179372 Eh
Thermal correction to Enthalpy 0.180316 Eh
Thermal correction to Gibbs Free Energy 0.128125 Eh
Sum of electronic and zero-point Energies -528.055980 Eh
Sum of electronic and thermal Energies -528.044673 Eh
Sum of electronic and thermal Enthalpies -528.043729 Eh
Sum of electronic and thermal Free Energies -528.095920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1941 -4.2089 -0.1485 4.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4183 -52.9380 -68.6790 -4.1959 -0.0643 2.2655

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