GENERAL INFO

Title: 000174517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -432.606709093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1553 -0.8391 -0.4023 1.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0800 -43.4235 -47.2302 3.7986 -1.0931 1.0963

JOB |

Energies

Energy Value Units
SCF Done: -432.606712631 Eh
Zero-point correction 0.112916 Eh
Thermal correction to Energy 0.121988 Eh
Thermal correction to Enthalpy 0.122932 Eh
Thermal correction to Gibbs Free Energy 0.078083 Eh
Sum of electronic and zero-point Energies -432.493797 Eh
Sum of electronic and thermal Energies -432.484724 Eh
Sum of electronic and thermal Enthalpies -432.483780 Eh
Sum of electronic and thermal Free Energies -432.528630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0490 -0.9586 0.4258 1.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0558 -42.9181 -47.2838 -1.1546 -1.5887 -1.0036

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