GENERAL INFO

Title: 000207040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 2 O 1
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: -265.332896309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4650 -0.7069 0.3257 0.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1489 -28.9362 -31.4540 -4.3829 -1.7222 -2.3417

JOB |

Energies

Energy Value Units
SCF Done: -265.332901215 Eh
Zero-point correction 0.111098 Eh
Thermal correction to Energy 0.117887 Eh
Thermal correction to Enthalpy 0.118831 Eh
Thermal correction to Gibbs Free Energy 0.081019 Eh
Sum of electronic and zero-point Energies -265.221803 Eh
Sum of electronic and thermal Energies -265.215014 Eh
Sum of electronic and thermal Enthalpies -265.214070 Eh
Sum of electronic and thermal Free Energies -265.251882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4772 -0.7201 -0.2754 0.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9327 -28.8274 -31.7958 4.2531 -1.9664 2.2098

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