GENERAL INFO

Title: 000134490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74404
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: -417.849142654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5777 0.4542 -2.4767 2.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0348 -40.6201 -50.8488 2.2107 1.1898 4.1851

JOB |

Energies

Energy Value Units
SCF Done: -417.849152134 Eh
Zero-point correction 0.148667 Eh
Thermal correction to Energy 0.158708 Eh
Thermal correction to Enthalpy 0.159652 Eh
Thermal correction to Gibbs Free Energy 0.113057 Eh
Sum of electronic and zero-point Energies -417.700485 Eh
Sum of electronic and thermal Energies -417.690444 Eh
Sum of electronic and thermal Enthalpies -417.689500 Eh
Sum of electronic and thermal Free Energies -417.736096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6085 -0.1633 2.4934 2.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2300 -39.7643 -51.9477 -1.9025 -0.6699 3.1440

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