GENERAL INFO

Title: 000057118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36093
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: -797.172930911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3855 -0.3131 -2.2379 2.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5434 -92.2757 -105.7114 -4.7281 5.4586 2.5225

JOB |

Energies

Energy Value Units
SCF Done: -797.172913856 Eh
Zero-point correction 0.266623 Eh
Thermal correction to Energy 0.283679 Eh
Thermal correction to Enthalpy 0.284623 Eh
Thermal correction to Gibbs Free Energy 0.218376 Eh
Sum of electronic and zero-point Energies -796.906291 Eh
Sum of electronic and thermal Energies -796.889235 Eh
Sum of electronic and thermal Enthalpies -796.888291 Eh
Sum of electronic and thermal Free Energies -796.954538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4856 -0.1967 -2.1863 2.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4030 -94.8704 -104.3999 -6.1141 -4.6164 -4.8770

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