GENERAL INFO

Title: 000081151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50165
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: -323.334219840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6286 2.2835 -0.0002 2.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5265 -39.4068 -36.3955 -2.1634 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -323.334220227 Eh
Zero-point correction 0.104749 Eh
Thermal correction to Energy 0.112232 Eh
Thermal correction to Enthalpy 0.113177 Eh
Thermal correction to Gibbs Free Energy 0.073108 Eh
Sum of electronic and zero-point Energies -323.229471 Eh
Sum of electronic and thermal Energies -323.221988 Eh
Sum of electronic and thermal Enthalpies -323.221044 Eh
Sum of electronic and thermal Free Energies -323.261112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6522 -2.2769 0.0002 2.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4875 -39.5585 -36.3955 1.9966 0.0001 0.0001

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