GENERAL INFO

Title: 000146418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -264.137869426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3853 -1.1999 -0.9601 4.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0966 -28.8176 -29.9447 -1.2479 -1.0926 -0.1904

JOB |

Energies

Energy Value Units
SCF Done: -264.137872368 Eh
Zero-point correction 0.086715 Eh
Thermal correction to Energy 0.092920 Eh
Thermal correction to Enthalpy 0.093864 Eh
Thermal correction to Gibbs Free Energy 0.057309 Eh
Sum of electronic and zero-point Energies -264.051157 Eh
Sum of electronic and thermal Energies -264.044952 Eh
Sum of electronic and thermal Enthalpies -264.044008 Eh
Sum of electronic and thermal Free Energies -264.080564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3618 1.6027 0.0005 4.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8359 -29.2835 -29.6557 -2.0902 0.0008 -0.0006

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