GENERAL INFO

Title: 000073984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42849
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: -378.625996143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3400 3.0591 -1.3895 4.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6075 -41.0624 -42.3456 10.4714 2.9227 -0.9696

JOB |

Energies

Energy Value Units
SCF Done: -378.625971683 Eh
Zero-point correction 0.122003 Eh
Thermal correction to Energy 0.130439 Eh
Thermal correction to Enthalpy 0.131383 Eh
Thermal correction to Gibbs Free Energy 0.088519 Eh
Sum of electronic and zero-point Energies -378.503969 Eh
Sum of electronic and thermal Energies -378.495533 Eh
Sum of electronic and thermal Enthalpies -378.494589 Eh
Sum of electronic and thermal Free Energies -378.537453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4247 3.2173 -0.7315 4.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4705 -40.6761 -42.9792 9.9862 4.3759 -1.4692

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