GENERAL INFO

Title: 000048482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 4
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: -760.866795794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3461 2.3437 -0.0837 2.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2913 -92.2134 -98.8336 5.6709 -0.2369 -0.1925

JOB |

Energies

Energy Value Units
SCF Done: -760.866804370 Eh
Zero-point correction 0.231264 Eh
Thermal correction to Energy 0.247106 Eh
Thermal correction to Enthalpy 0.248050 Eh
Thermal correction to Gibbs Free Energy 0.187148 Eh
Sum of electronic and zero-point Energies -760.635540 Eh
Sum of electronic and thermal Energies -760.619698 Eh
Sum of electronic and thermal Enthalpies -760.618754 Eh
Sum of electronic and thermal Free Energies -760.679656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1746 -2.0594 -0.0005 2.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1447 -94.5775 -98.8387 0.0105 -0.0993 -0.0010

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