GENERAL INFO

Title: 000222621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N2O2
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: -417.825132137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2331 -0.0197 2.2187 2.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1925 -45.7771 -51.1324 -8.2818 0.6150 0.8342

JOB |

Energies

Energy Value Units
SCF Done: -417.825108220 Eh
Zero-point correction 0.148657 Eh
Thermal correction to Energy 0.158413 Eh
Thermal correction to Enthalpy 0.159357 Eh
Thermal correction to Gibbs Free Energy 0.113835 Eh
Sum of electronic and zero-point Energies -417.676451 Eh
Sum of electronic and thermal Energies -417.666696 Eh
Sum of electronic and thermal Enthalpies -417.665751 Eh
Sum of electronic and thermal Free Energies -417.711273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0403 -0.5848 2.1524 2.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0773 -45.4361 -50.6916 -8.0859 -1.2609 1.4263

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