GENERAL INFO

Title: 000025713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17416
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: -323.278074731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2968 -2.4139 -1.4187 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9295 -37.4042 -34.6928 5.5354 -2.3167 3.1709

JOB |

Energies

Energy Value Units
SCF Done: -323.278076082 Eh
Zero-point correction 0.102274 Eh
Thermal correction to Energy 0.109918 Eh
Thermal correction to Enthalpy 0.110862 Eh
Thermal correction to Gibbs Free Energy 0.070992 Eh
Sum of electronic and zero-point Energies -323.175802 Eh
Sum of electronic and thermal Energies -323.168158 Eh
Sum of electronic and thermal Enthalpies -323.167214 Eh
Sum of electronic and thermal Free Energies -323.207084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8083 2.8661 -1.2769 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9643 -39.3786 -35.1556 4.6656 1.6145 -3.6479

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