GENERAL INFO

Title: 000102466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -606.217386050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1392 -0.9623 -0.3509 1.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5901 -66.5479 -69.0306 -7.8511 4.0688 -3.3098

JOB |

Energies

Energy Value Units
SCF Done: -606.217395279 Eh
Zero-point correction 0.163114 Eh
Thermal correction to Energy 0.175788 Eh
Thermal correction to Enthalpy 0.176732 Eh
Thermal correction to Gibbs Free Energy 0.122888 Eh
Sum of electronic and zero-point Energies -606.054281 Eh
Sum of electronic and thermal Energies -606.041607 Eh
Sum of electronic and thermal Enthalpies -606.040663 Eh
Sum of electronic and thermal Free Energies -606.094507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1410 -1.0222 -0.0137 1.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1664 -69.1962 -66.7085 5.8136 6.8262 3.0654

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