GENERAL INFO

Title: 000264360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3N7O
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: -649.863581262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7052 -0.2588 0.4848 7.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0541 -97.7232 -72.3844 3.1757 -1.0044 -1.1913

JOB |

Energies

Energy Value Units
SCF Done: -649.863583274 Eh
Zero-point correction 0.097320 Eh
Thermal correction to Energy 0.106490 Eh
Thermal correction to Enthalpy 0.107434 Eh
Thermal correction to Gibbs Free Energy 0.062645 Eh
Sum of electronic and zero-point Energies -649.766263 Eh
Sum of electronic and thermal Energies -649.757093 Eh
Sum of electronic and thermal Enthalpies -649.756149 Eh
Sum of electronic and thermal Free Energies -649.800938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7001 0.1293 0.6040 7.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9322 -97.6712 -72.4996 2.0076 1.3570 2.3768

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