GENERAL INFO

Title: 000155020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 1
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: -379.509709190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3269 -4.7982 -0.0028 7.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4536 -48.3242 -46.6952 3.1842 0.0154 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -379.509711577 Eh
Zero-point correction 0.125847 Eh
Thermal correction to Energy 0.134464 Eh
Thermal correction to Enthalpy 0.135408 Eh
Thermal correction to Gibbs Free Energy 0.092378 Eh
Sum of electronic and zero-point Energies -379.383864 Eh
Sum of electronic and thermal Energies -379.375248 Eh
Sum of electronic and thermal Enthalpies -379.374303 Eh
Sum of electronic and thermal Free Energies -379.417334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3716 4.7387 -0.0028 7.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2614 -48.5720 -46.6952 4.3359 -0.0154 -0.0009

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