GENERAL INFO

Title: 000123510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 1 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: -394.914700486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8314 0.6553 1.1872 3.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1656 -35.1032 -35.9914 2.6368 1.6837 1.1407

JOB |

Energies

Energy Value Units
SCF Done: -394.914704266 Eh
Zero-point correction 0.053691 Eh
Thermal correction to Energy 0.060363 Eh
Thermal correction to Enthalpy 0.061307 Eh
Thermal correction to Gibbs Free Energy 0.022953 Eh
Sum of electronic and zero-point Energies -394.861013 Eh
Sum of electronic and thermal Energies -394.854341 Eh
Sum of electronic and thermal Enthalpies -394.853397 Eh
Sum of electronic and thermal Free Energies -394.891751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5716 0.8174 1.6048 3.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2220 -36.5479 -33.4189 -0.6597 -3.4577 0.4328

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