GENERAL INFO

Title: 000070835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -797.252553459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9363 2.1983 0.6201 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9546 -101.2939 -101.2859 -7.9090 0.1353 1.1413

JOB |

Energies

Energy Value Units
SCF Done: -797.252566968 Eh
Zero-point correction 0.267504 Eh
Thermal correction to Energy 0.284090 Eh
Thermal correction to Enthalpy 0.285034 Eh
Thermal correction to Gibbs Free Energy 0.222179 Eh
Sum of electronic and zero-point Energies -796.985063 Eh
Sum of electronic and thermal Energies -796.968477 Eh
Sum of electronic and thermal Enthalpies -796.967532 Eh
Sum of electronic and thermal Free Energies -797.030388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9666 -2.1264 0.7183 3.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9499 -101.7883 -101.2442 -7.8741 0.2619 -1.1766

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