GENERAL INFO

Title: 000028780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -987.759777351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7635 1.7357 -1.2977 6.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3152 -117.3111 -124.3632 -11.3192 -4.4886 -2.1995

JOB |

Energies

Energy Value Units
SCF Done: -987.759765229 Eh
Zero-point correction 0.311103 Eh
Thermal correction to Energy 0.331848 Eh
Thermal correction to Enthalpy 0.332792 Eh
Thermal correction to Gibbs Free Energy 0.259441 Eh
Sum of electronic and zero-point Energies -987.448662 Eh
Sum of electronic and thermal Energies -987.427918 Eh
Sum of electronic and thermal Enthalpies -987.426973 Eh
Sum of electronic and thermal Free Energies -987.500324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7321 -1.8120 1.3323 6.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4878 -118.0313 -124.2926 12.0253 4.6030 -1.9942

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