GENERAL INFO

Title: 000252119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O
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: -509.772345074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5903 1.3843 0.0003 3.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9168 -69.7786 -65.8947 -4.6707 -0.0042 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -509.772342943 Eh
Zero-point correction 0.135718 Eh
Thermal correction to Energy 0.144436 Eh
Thermal correction to Enthalpy 0.145380 Eh
Thermal correction to Gibbs Free Energy 0.102087 Eh
Sum of electronic and zero-point Energies -509.636625 Eh
Sum of electronic and thermal Energies -509.627907 Eh
Sum of electronic and thermal Enthalpies -509.626962 Eh
Sum of electronic and thermal Free Energies -509.670256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5594 1.4622 0.0003 3.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9705 -69.8585 -65.8947 -4.2310 -0.0033 0.0013

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