GENERAL INFO

Title: 000000232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -605.737384055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6763 -0.1528 -0.2913 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3298 -64.2527 -77.9563 2.2638 4.2142 4.3975

JOB |

Energies

Energy Value Units
SCF Done: -605.737389528 Eh
Zero-point correction 0.215492 Eh
Thermal correction to Energy 0.230005 Eh
Thermal correction to Enthalpy 0.230949 Eh
Thermal correction to Gibbs Free Energy 0.172241 Eh
Sum of electronic and zero-point Energies -605.521898 Eh
Sum of electronic and thermal Energies -605.507385 Eh
Sum of electronic and thermal Enthalpies -605.506441 Eh
Sum of electronic and thermal Free Energies -605.565148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6572 0.1493 -0.4765 3.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3760 -64.1014 -78.5005 2.5590 -2.9510 -4.0507

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