GENERAL INFO

Title: 000007293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 O 1
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: -303.479046539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -4.3625 0.0712 4.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2301 -36.0441 -38.4143 -0.0110 -0.3163 -0.0300

JOB |

Energies

Energy Value Units
SCF Done: -303.479045615 Eh
Zero-point correction 0.117103 Eh
Thermal correction to Energy 0.124905 Eh
Thermal correction to Enthalpy 0.125849 Eh
Thermal correction to Gibbs Free Energy 0.085371 Eh
Sum of electronic and zero-point Energies -303.361942 Eh
Sum of electronic and thermal Energies -303.354141 Eh
Sum of electronic and thermal Enthalpies -303.353197 Eh
Sum of electronic and thermal Free Energies -303.393674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -4.3631 0.0050 4.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2204 -36.6489 -38.4243 -0.0009 -0.1066 -0.0091

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