GENERAL INFO

Title: 000016782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 1 O 5
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: -508.123559527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2215 2.6544 -0.0001 3.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6220 -50.3786 -42.4437 6.2811 0.0012 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -508.123559141 Eh
Zero-point correction 0.061878 Eh
Thermal correction to Energy 0.069056 Eh
Thermal correction to Enthalpy 0.070000 Eh
Thermal correction to Gibbs Free Energy 0.029375 Eh
Sum of electronic and zero-point Energies -508.061681 Eh
Sum of electronic and thermal Energies -508.054503 Eh
Sum of electronic and thermal Enthalpies -508.053559 Eh
Sum of electronic and thermal Free Energies -508.094184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1898 2.6805 0.0038 3.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9322 -50.2706 -42.4437 -6.2799 -0.0085 0.0034

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