GENERAL INFO

Title: 000079787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51060
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: -378.571084409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1330 0.0423 -3.5866 4.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7176 -43.8311 -42.4853 3.1077 2.1882 -2.0001

JOB |

Energies

Energy Value Units
SCF Done: -378.571071918 Eh
Zero-point correction 0.120149 Eh
Thermal correction to Energy 0.128716 Eh
Thermal correction to Enthalpy 0.129661 Eh
Thermal correction to Gibbs Free Energy 0.086449 Eh
Sum of electronic and zero-point Energies -378.450922 Eh
Sum of electronic and thermal Energies -378.442356 Eh
Sum of electronic and thermal Enthalpies -378.441411 Eh
Sum of electronic and thermal Free Energies -378.484623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6794 -3.0217 0.1105 4.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9147 -40.0828 -43.2818 -0.4178 -2.2160 -0.0111

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