GENERAL INFO

Title: 000149201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84236
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: -264.140795977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2991 -0.1684 2.0504 4.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8186 -29.5208 -30.0039 0.2007 2.2708 -0.6145

JOB |

Energies

Energy Value Units
SCF Done: -264.140796844 Eh
Zero-point correction 0.087353 Eh
Thermal correction to Energy 0.093388 Eh
Thermal correction to Enthalpy 0.094332 Eh
Thermal correction to Gibbs Free Energy 0.057969 Eh
Sum of electronic and zero-point Energies -264.053443 Eh
Sum of electronic and thermal Energies -264.047409 Eh
Sum of electronic and thermal Enthalpies -264.046464 Eh
Sum of electronic and thermal Free Energies -264.082828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5224 0.2124 1.4888 4.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3200 -29.8415 -29.0010 0.1795 1.2986 -0.2295

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