GENERAL INFO

Title: 000114356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -456.216540890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6754 1.3403 -0.8958 9.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8884 -40.1302 -45.3381 -5.2618 1.3798 0.4501

JOB |

Energies

Energy Value Units
SCF Done: -456.216526556 Eh
Zero-point correction 0.168819 Eh
Thermal correction to Energy 0.178039 Eh
Thermal correction to Enthalpy 0.178983 Eh
Thermal correction to Gibbs Free Energy 0.134992 Eh
Sum of electronic and zero-point Energies -456.047707 Eh
Sum of electronic and thermal Energies -456.038488 Eh
Sum of electronic and thermal Enthalpies -456.037543 Eh
Sum of electronic and thermal Free Energies -456.081534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3642 1.4998 0.0903 9.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3056 -40.2694 -45.0852 5.4768 0.4899 0.0417

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