GENERAL INFO

Title: 000004366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -644.975776190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7797 -1.9506 -0.4029 2.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2084 -73.8581 -78.8218 6.8977 14.1644 -2.5324

JOB |

Energies

Energy Value Units
SCF Done: -644.975727658 Eh
Zero-point correction 0.242100 Eh
Thermal correction to Energy 0.258431 Eh
Thermal correction to Enthalpy 0.259376 Eh
Thermal correction to Gibbs Free Energy 0.196189 Eh
Sum of electronic and zero-point Energies -644.733627 Eh
Sum of electronic and thermal Energies -644.717296 Eh
Sum of electronic and thermal Enthalpies -644.716352 Eh
Sum of electronic and thermal Free Energies -644.779539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8217 1.9473 0.1577 2.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8846 -74.9549 -78.1998 -8.5882 -13.0775 -3.4306

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