GENERAL INFO

Title: 000011606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -491.731385961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4750 0.5916 -1.5493 2.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0237 -61.8938 -47.7278 -10.2888 -2.1954 -1.9955

JOB |

Energies

Energy Value Units
SCF Done: -491.731390595 Eh
Zero-point correction 0.128609 Eh
Thermal correction to Energy 0.139094 Eh
Thermal correction to Enthalpy 0.140038 Eh
Thermal correction to Gibbs Free Energy 0.089796 Eh
Sum of electronic and zero-point Energies -491.602782 Eh
Sum of electronic and thermal Energies -491.592296 Eh
Sum of electronic and thermal Enthalpies -491.591352 Eh
Sum of electronic and thermal Free Energies -491.641594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5467 0.8557 1.3423 2.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4516 -58.5374 -49.4465 10.5018 -5.2001 4.9774

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