GENERAL INFO

Title: 000128902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 3
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: -910.420694741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5448 4.3218 -0.7139 5.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3084 -117.9209 -112.6645 -8.6223 -2.9951 -4.5888

JOB |

Energies

Energy Value Units
SCF Done: -910.420693271 Eh
Zero-point correction 0.280071 Eh
Thermal correction to Energy 0.296865 Eh
Thermal correction to Enthalpy 0.297809 Eh
Thermal correction to Gibbs Free Energy 0.234813 Eh
Sum of electronic and zero-point Energies -910.140623 Eh
Sum of electronic and thermal Energies -910.123828 Eh
Sum of electronic and thermal Enthalpies -910.122884 Eh
Sum of electronic and thermal Free Energies -910.185880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2606 -4.5717 -0.4682 5.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6083 -115.9235 -114.0107 -9.8897 3.1130 5.4932

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