GENERAL INFO

Title: 000083359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 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: -530.993302998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0884 -2.4318 2.3691 5.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7686 -60.3902 -60.8009 -9.0449 4.1090 -2.4020

JOB |

Energies

Energy Value Units
SCF Done: -530.993310684 Eh
Zero-point correction 0.156073 Eh
Thermal correction to Energy 0.167800 Eh
Thermal correction to Enthalpy 0.168744 Eh
Thermal correction to Gibbs Free Energy 0.116794 Eh
Sum of electronic and zero-point Energies -530.837238 Eh
Sum of electronic and thermal Energies -530.825511 Eh
Sum of electronic and thermal Enthalpies -530.824566 Eh
Sum of electronic and thermal Free Energies -530.876517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0345 2.2943 -2.5883 5.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0151 -61.2147 -60.7822 8.8775 -5.3757 -2.0651

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