GENERAL INFO

Title: 000166778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103530
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: -378.569683635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6689 1.8841 0.0070 4.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8701 -34.2118 -43.2421 4.2735 4.6050 0.3107

JOB |

Energies

Energy Value Units
SCF Done: -378.569695130 Eh
Zero-point correction 0.120024 Eh
Thermal correction to Energy 0.128634 Eh
Thermal correction to Enthalpy 0.129578 Eh
Thermal correction to Gibbs Free Energy 0.087015 Eh
Sum of electronic and zero-point Energies -378.449671 Eh
Sum of electronic and thermal Energies -378.441062 Eh
Sum of electronic and thermal Enthalpies -378.440117 Eh
Sum of electronic and thermal Free Energies -378.482680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7806 -1.6163 -0.3243 4.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9066 -33.6790 -44.1330 -3.8025 -4.2929 0.0156

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