GENERAL INFO

Title: 000038263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -357.582923913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8591 0.7229 -0.3881 4.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5344 -40.9845 -44.0896 -4.6134 0.1188 0.1584

JOB |

Energies

Energy Value Units
SCF Done: -357.582919742 Eh
Zero-point correction 0.110810 Eh
Thermal correction to Energy 0.118733 Eh
Thermal correction to Enthalpy 0.119677 Eh
Thermal correction to Gibbs Free Energy 0.078274 Eh
Sum of electronic and zero-point Energies -357.472109 Eh
Sum of electronic and thermal Energies -357.464187 Eh
Sum of electronic and thermal Enthalpies -357.463243 Eh
Sum of electronic and thermal Free Energies -357.504645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8371 -0.9414 -0.0027 4.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7882 -41.3090 -44.0028 3.9813 -0.0101 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -357.582919742 Eh
Zero-point correction 0.110810 Eh
Thermal correction to Energy 0.118733 Eh
Thermal correction to Enthalpy 0.119677 Eh
Thermal correction to Gibbs Free Energy 0.078274 Eh
Sum of electronic and zero-point Energies -357.472109 Eh
Sum of electronic and thermal Energies -357.464187 Eh
Sum of electronic and thermal Enthalpies -357.463243 Eh
Sum of electronic and thermal Free Energies -357.504645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8371 -0.9414 -0.0027 4.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7882 -41.3090 -44.0028 3.9813 -0.0101 0.0017

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