GENERAL INFO

Title: 000011757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -527.525430929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6674 3.3128 -1.7316 4.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1374 -53.8281 -55.5023 -4.6012 1.2350 -2.1051

JOB |

Energies

Energy Value Units
SCF Done: -527.525429603 Eh
Zero-point correction 0.104615 Eh
Thermal correction to Energy 0.114206 Eh
Thermal correction to Enthalpy 0.115150 Eh
Thermal correction to Gibbs Free Energy 0.067682 Eh
Sum of electronic and zero-point Energies -527.420815 Eh
Sum of electronic and thermal Energies -527.411224 Eh
Sum of electronic and thermal Enthalpies -527.410280 Eh
Sum of electronic and thermal Free Energies -527.457747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9080 -3.0966 -1.7444 4.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6180 -54.8476 -55.5537 -4.5320 -1.1480 2.0401

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