GENERAL INFO

Title: 000071080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46527
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: -323.329439090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4915 -0.7484 -0.4706 1.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2015 -35.9704 -36.3127 -2.5422 -2.5992 -2.7553

JOB |

Energies

Energy Value Units
SCF Done: -323.329447459 Eh
Zero-point correction 0.104400 Eh
Thermal correction to Energy 0.111614 Eh
Thermal correction to Enthalpy 0.112558 Eh
Thermal correction to Gibbs Free Energy 0.073041 Eh
Sum of electronic and zero-point Energies -323.225048 Eh
Sum of electronic and thermal Energies -323.217834 Eh
Sum of electronic and thermal Enthalpies -323.216890 Eh
Sum of electronic and thermal Free Energies -323.256407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5989 0.7058 -0.4078 1.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4197 -37.1367 -35.9639 -2.5113 2.0420 3.0827

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