GENERAL INFO

Title: 000150745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99751
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: -378.530356264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5995 2.0665 2.2392 4.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2757 -40.7588 -48.1071 -1.8587 -1.3883 -3.7312

JOB |

Energies

Energy Value Units
SCF Done: -378.530369655 Eh
Zero-point correction 0.119951 Eh
Thermal correction to Energy 0.128044 Eh
Thermal correction to Enthalpy 0.128988 Eh
Thermal correction to Gibbs Free Energy 0.087240 Eh
Sum of electronic and zero-point Energies -378.410419 Eh
Sum of electronic and thermal Energies -378.402326 Eh
Sum of electronic and thermal Enthalpies -378.401381 Eh
Sum of electronic and thermal Free Energies -378.443130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6410 1.5764 0.5463 4.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6429 -50.0001 -41.2546 0.6802 1.1262 2.3783

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