GENERAL INFO

Title: 000032412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 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: -378.623051037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4770 2.5680 0.6581 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6887 -43.1921 -42.6997 1.5750 1.1182 -2.3856

JOB |

Energies

Energy Value Units
SCF Done: -378.623042392 Eh
Zero-point correction 0.121772 Eh
Thermal correction to Energy 0.130514 Eh
Thermal correction to Enthalpy 0.131458 Eh
Thermal correction to Gibbs Free Energy 0.087420 Eh
Sum of electronic and zero-point Energies -378.501270 Eh
Sum of electronic and thermal Energies -378.492528 Eh
Sum of electronic and thermal Enthalpies -378.491584 Eh
Sum of electronic and thermal Free Energies -378.535623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4823 -2.2979 -1.3161 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9225 -42.1840 -44.0318 -0.9445 -1.4296 -2.3807

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