GENERAL INFO

Title: 000005641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 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: -323.346919296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4566 2.5093 0.0003 2.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9756 -37.1822 -36.6376 7.9659 0.0012 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -323.346924462 Eh
Zero-point correction 0.105232 Eh
Thermal correction to Energy 0.112352 Eh
Thermal correction to Enthalpy 0.113296 Eh
Thermal correction to Gibbs Free Energy 0.073967 Eh
Sum of electronic and zero-point Energies -323.241693 Eh
Sum of electronic and thermal Energies -323.234572 Eh
Sum of electronic and thermal Enthalpies -323.233628 Eh
Sum of electronic and thermal Free Energies -323.272958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3883 -2.5208 0.0003 2.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5900 -37.7806 -36.6376 7.8479 -0.0012 -0.0013

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