GENERAL INFO

Title: 000173730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 N 5 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: -462.198448697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5434 -2.4974 0.0036 5.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4392 -51.3209 -42.4005 -7.8422 -0.0068 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -462.198443481 Eh
Zero-point correction 0.045651 Eh
Thermal correction to Energy 0.051827 Eh
Thermal correction to Enthalpy 0.052771 Eh
Thermal correction to Gibbs Free Energy 0.012853 Eh
Sum of electronic and zero-point Energies -462.152793 Eh
Sum of electronic and thermal Energies -462.146617 Eh
Sum of electronic and thermal Enthalpies -462.145673 Eh
Sum of electronic and thermal Free Energies -462.185590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6364 -2.3204 0.0036 5.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5822 -52.0019 -42.4005 -7.4930 -0.0065 0.0010

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