GENERAL INFO

Title: 000155149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 3 O 2
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: -393.406457152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8706 -1.0222 0.0000 1.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5457 -34.1350 -40.4179 -10.0324 -0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -393.406474165 Eh
Zero-point correction 0.086264 Eh
Thermal correction to Energy 0.093629 Eh
Thermal correction to Enthalpy 0.094573 Eh
Thermal correction to Gibbs Free Energy 0.054819 Eh
Sum of electronic and zero-point Energies -393.320210 Eh
Sum of electronic and thermal Energies -393.312845 Eh
Sum of electronic and thermal Enthalpies -393.311901 Eh
Sum of electronic and thermal Free Energies -393.351655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9571 -0.9419 0.0000 1.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6886 -35.9890 -40.4181 -11.3139 -0.0002 -0.0008

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