GENERAL INFO

Title: 000125556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65919
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: -455.866441860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0129 1.7028 1.8867 3.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5887 -55.3194 -52.4056 -2.0315 2.9420 -0.2408

JOB |

Energies

Energy Value Units
SCF Done: -455.866446758 Eh
Zero-point correction 0.154776 Eh
Thermal correction to Energy 0.164650 Eh
Thermal correction to Enthalpy 0.165595 Eh
Thermal correction to Gibbs Free Energy 0.120232 Eh
Sum of electronic and zero-point Energies -455.711670 Eh
Sum of electronic and thermal Energies -455.701796 Eh
Sum of electronic and thermal Enthalpies -455.700852 Eh
Sum of electronic and thermal Free Energies -455.746215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0793 -1.6940 1.8213 3.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5880 -55.6877 -52.4581 -2.3664 -3.0028 0.3050

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