GENERAL INFO

Title: 000053657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -342.683374430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8432 -4.1554 -0.2792 5.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6633 -45.2862 -41.9506 -4.6435 -0.4204 -1.5945

JOB |

Energies

Energy Value Units
SCF Done: -342.683374224 Eh
Zero-point correction 0.144731 Eh
Thermal correction to Energy 0.153359 Eh
Thermal correction to Enthalpy 0.154303 Eh
Thermal correction to Gibbs Free Energy 0.111378 Eh
Sum of electronic and zero-point Energies -342.538643 Eh
Sum of electronic and thermal Energies -342.530015 Eh
Sum of electronic and thermal Enthalpies -342.529071 Eh
Sum of electronic and thermal Free Energies -342.571997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8826 4.1132 0.4481 5.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1524 -45.8455 -41.6049 -5.0340 -0.6213 0.6456

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