GENERAL INFO

Title: 000257353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N5O2
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: -618.130674733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3034 -3.5477 0.0287 6.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4445 -65.1343 -70.1978 4.7220 -0.0531 0.1569

JOB |

Energies

Energy Value Units
SCF Done: -618.130679625 Eh
Zero-point correction 0.137921 Eh
Thermal correction to Energy 0.148789 Eh
Thermal correction to Enthalpy 0.149733 Eh
Thermal correction to Gibbs Free Energy 0.100966 Eh
Sum of electronic and zero-point Energies -617.992758 Eh
Sum of electronic and thermal Energies -617.981890 Eh
Sum of electronic and thermal Enthalpies -617.980946 Eh
Sum of electronic and thermal Free Energies -618.029713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5563 3.1363 0.0005 6.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0307 -64.8342 -70.1977 4.7378 -0.0046 -0.0011

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