GENERAL INFO

Title: 000085212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -455.926045668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1561 -5.3168 -1.7804 5.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9653 -56.4187 -51.7414 9.8316 3.5284 -2.1931

JOB |

Energies

Energy Value Units
SCF Done: -455.926038578 Eh
Zero-point correction 0.153187 Eh
Thermal correction to Energy 0.163438 Eh
Thermal correction to Enthalpy 0.164383 Eh
Thermal correction to Gibbs Free Energy 0.116650 Eh
Sum of electronic and zero-point Energies -455.772851 Eh
Sum of electronic and thermal Energies -455.762600 Eh
Sum of electronic and thermal Enthalpies -455.761656 Eh
Sum of electronic and thermal Free Energies -455.809389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0661 -5.2619 -1.9419 5.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1405 -57.5168 -51.8391 9.9048 3.7288 -2.5148

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