GENERAL INFO

Title: 000146626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78529
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: -417.779011885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8443 2.2539 -0.6851 2.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4742 -47.8118 -44.6599 -7.3177 7.1305 0.6660

JOB |

Energies

Energy Value Units
SCF Done: -417.779022791 Eh
Zero-point correction 0.146509 Eh
Thermal correction to Energy 0.156442 Eh
Thermal correction to Enthalpy 0.157386 Eh
Thermal correction to Gibbs Free Energy 0.111018 Eh
Sum of electronic and zero-point Energies -417.632513 Eh
Sum of electronic and thermal Energies -417.622581 Eh
Sum of electronic and thermal Enthalpies -417.621637 Eh
Sum of electronic and thermal Free Energies -417.668005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8650 1.5020 1.7938 2.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0655 -44.8393 -47.4024 -8.6489 -4.3351 -1.8533

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