GENERAL INFO

Title: 000000389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -457.102317307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9528 1.4111 1.8287 3.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7363 -48.2898 -59.8791 1.6861 0.0211 -1.9832

JOB |

Energies

Energy Value Units
SCF Done: -457.102312904 Eh
Zero-point correction 0.176982 Eh
Thermal correction to Energy 0.188278 Eh
Thermal correction to Enthalpy 0.189222 Eh
Thermal correction to Gibbs Free Energy 0.139378 Eh
Sum of electronic and zero-point Energies -456.925331 Eh
Sum of electronic and thermal Energies -456.914035 Eh
Sum of electronic and thermal Enthalpies -456.913091 Eh
Sum of electronic and thermal Free Energies -456.962935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9456 -1.3242 -1.9000 3.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2112 -48.1624 -60.0452 -1.7176 -0.2525 -1.7066

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