GENERAL INFO

Title: 000265609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O2
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: -797.259785715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8124 1.1428 -0.0053 4.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4617 -103.4565 -99.8042 2.8114 -0.0022 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -797.259787102 Eh
Zero-point correction 0.266823 Eh
Thermal correction to Energy 0.283804 Eh
Thermal correction to Enthalpy 0.284749 Eh
Thermal correction to Gibbs Free Energy 0.221893 Eh
Sum of electronic and zero-point Energies -796.992964 Eh
Sum of electronic and thermal Energies -796.975983 Eh
Sum of electronic and thermal Enthalpies -796.975039 Eh
Sum of electronic and thermal Free Energies -797.037894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8043 1.1767 0.0001 4.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1473 -103.4278 -99.8043 2.7234 -0.0001 0.0011

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