GENERAL INFO

Title: 000149824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 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: -509.919846442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8615 0.2694 -0.0973 1.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9080 -66.5056 -57.0994 -10.1501 1.7747 -0.2980

JOB |

Energies

Energy Value Units
SCF Done: -509.919827621 Eh
Zero-point correction 0.147250 Eh
Thermal correction to Energy 0.157829 Eh
Thermal correction to Enthalpy 0.158774 Eh
Thermal correction to Gibbs Free Energy 0.110031 Eh
Sum of electronic and zero-point Energies -509.772578 Eh
Sum of electronic and thermal Energies -509.761998 Eh
Sum of electronic and thermal Enthalpies -509.761054 Eh
Sum of electronic and thermal Free Energies -509.809797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8673 -0.2265 -0.0953 1.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4108 -66.9610 -57.1303 -9.9653 -1.3457 0.7454

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