GENERAL INFO

Title: 000151810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 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: -529.910404104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3189 4.5507 1.9871 4.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6688 -52.9387 -59.0113 -2.6653 6.3641 0.7129

JOB |

Energies

Energy Value Units
SCF Done: -529.910420344 Eh
Zero-point correction 0.138860 Eh
Thermal correction to Energy 0.148383 Eh
Thermal correction to Enthalpy 0.149327 Eh
Thermal correction to Gibbs Free Energy 0.104377 Eh
Sum of electronic and zero-point Energies -529.771560 Eh
Sum of electronic and thermal Energies -529.762038 Eh
Sum of electronic and thermal Enthalpies -529.761094 Eh
Sum of electronic and thermal Free Energies -529.806044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 4.5662 1.9774 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9240 -53.1358 -60.0251 -1.9049 7.1329 0.3881

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