GENERAL INFO

Title: 000179420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 3 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: -468.518862974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3117 0.0631 -0.0506 1.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9245 -46.5973 -46.4074 9.4575 -7.3375 0.7554

JOB |

Energies

Energy Value Units
SCF Done: -468.518861162 Eh
Zero-point correction 0.090982 Eh
Thermal correction to Energy 0.098940 Eh
Thermal correction to Enthalpy 0.099884 Eh
Thermal correction to Gibbs Free Energy 0.058310 Eh
Sum of electronic and zero-point Energies -468.427880 Eh
Sum of electronic and thermal Energies -468.419921 Eh
Sum of electronic and thermal Enthalpies -468.418977 Eh
Sum of electronic and thermal Free Energies -468.460551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2836 -0.2811 0.0098 1.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8880 -41.0425 -45.7548 9.6228 -0.0001 -0.0036

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