GENERAL INFO

Title: 000069657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49781
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: -323.316445053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3242 3.1517 0.6825 3.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2826 -32.3694 -33.5269 6.2998 -1.1154 -2.5800

JOB |

Energies

Energy Value Units
SCF Done: -323.316447217 Eh
Zero-point correction 0.105042 Eh
Thermal correction to Energy 0.112102 Eh
Thermal correction to Enthalpy 0.113046 Eh
Thermal correction to Gibbs Free Energy 0.073502 Eh
Sum of electronic and zero-point Energies -323.211405 Eh
Sum of electronic and thermal Energies -323.204345 Eh
Sum of electronic and thermal Enthalpies -323.203401 Eh
Sum of electronic and thermal Free Energies -323.242945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2371 3.1702 0.6305 3.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9428 -32.9364 -33.4171 7.0482 -1.3118 -2.4458

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