GENERAL INFO

Title: 000130224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66734
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: -417.817914091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1384 -0.4093 -1.2199 1.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2948 -54.0885 -46.4706 -2.8665 2.0189 -1.2747

JOB |

Energies

Energy Value Units
SCF Done: -417.817891536 Eh
Zero-point correction 0.147719 Eh
Thermal correction to Energy 0.157485 Eh
Thermal correction to Enthalpy 0.158429 Eh
Thermal correction to Gibbs Free Energy 0.112514 Eh
Sum of electronic and zero-point Energies -417.670173 Eh
Sum of electronic and thermal Energies -417.660407 Eh
Sum of electronic and thermal Enthalpies -417.659463 Eh
Sum of electronic and thermal Free Energies -417.705378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1435 0.0181 1.2860 1.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1229 -52.7958 -48.2502 2.9865 -1.0184 -3.1982

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