GENERAL INFO

Title: 000012509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -417.815934129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6603 -0.5590 -0.9814 1.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1628 -54.3653 -46.9499 0.8642 -3.0796 0.7588

JOB |

Energies

Energy Value Units
SCF Done: -417.815948329 Eh
Zero-point correction 0.148252 Eh
Thermal correction to Energy 0.158372 Eh
Thermal correction to Enthalpy 0.159316 Eh
Thermal correction to Gibbs Free Energy 0.112166 Eh
Sum of electronic and zero-point Energies -417.667696 Eh
Sum of electronic and thermal Energies -417.657576 Eh
Sum of electronic and thermal Enthalpies -417.656632 Eh
Sum of electronic and thermal Free Energies -417.703783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6257 -0.3928 1.0797 1.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9972 -54.4482 -47.3010 -1.3731 -2.5198 0.5303

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