GENERAL INFO

Title: 000138493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 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: -391.707152232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0913 2.0759 -0.0399 2.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1200 -50.7604 -48.0818 7.4966 -0.0972 0.2121

JOB |

Energies

Energy Value Units
SCF Done: -391.707147812 Eh
Zero-point correction 0.116216 Eh
Thermal correction to Energy 0.123702 Eh
Thermal correction to Enthalpy 0.124646 Eh
Thermal correction to Gibbs Free Energy 0.083545 Eh
Sum of electronic and zero-point Energies -391.590932 Eh
Sum of electronic and thermal Energies -391.583446 Eh
Sum of electronic and thermal Enthalpies -391.582502 Eh
Sum of electronic and thermal Free Energies -391.623602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0075 2.1573 0.0279 2.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0156 -51.3882 -48.0796 -7.2094 -0.0638 -0.1924

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