GENERAL INFO

Title: 000033646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21718
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: -378.522761526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2378 1.7131 0.1472 2.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2860 -41.5037 -40.4768 -10.9111 -5.5870 0.1383

JOB |

Energies

Energy Value Units
SCF Done: -378.522771727 Eh
Zero-point correction 0.119202 Eh
Thermal correction to Energy 0.127848 Eh
Thermal correction to Enthalpy 0.128792 Eh
Thermal correction to Gibbs Free Energy 0.085262 Eh
Sum of electronic and zero-point Energies -378.403570 Eh
Sum of electronic and thermal Energies -378.394923 Eh
Sum of electronic and thermal Enthalpies -378.393979 Eh
Sum of electronic and thermal Free Energies -378.437510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3641 1.3961 0.6517 2.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1153 -39.4322 -41.0644 11.0750 0.5178 -0.6916

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