GENERAL INFO

Title: 000017590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -301.342336689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8094 2.0104 0.0001 2.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7931 -20.2551 -33.1190 -1.5981 -0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -301.342341426 Eh
Zero-point correction 0.081455 Eh
Thermal correction to Energy 0.088058 Eh
Thermal correction to Enthalpy 0.089002 Eh
Thermal correction to Gibbs Free Energy 0.050756 Eh
Sum of electronic and zero-point Energies -301.260886 Eh
Sum of electronic and thermal Energies -301.254283 Eh
Sum of electronic and thermal Enthalpies -301.253339 Eh
Sum of electronic and thermal Free Energies -301.291585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2628 -2.0805 0.0001 2.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0362 -20.0743 -33.1190 -1.1658 0.0006 -0.0002

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