GENERAL INFO

Title: 000047748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 5 O 3
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: -960.722395292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7801 -7.2266 0.4215 14.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6549 -115.7193 -113.5143 13.6125 7.1864 -7.5227

JOB |

Energies

Energy Value Units
SCF Done: -960.722392290 Eh
Zero-point correction 0.198342 Eh
Thermal correction to Energy 0.216251 Eh
Thermal correction to Enthalpy 0.217196 Eh
Thermal correction to Gibbs Free Energy 0.150024 Eh
Sum of electronic and zero-point Energies -960.524050 Eh
Sum of electronic and thermal Energies -960.506141 Eh
Sum of electronic and thermal Enthalpies -960.505197 Eh
Sum of electronic and thermal Free Energies -960.572368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6734 -7.4145 0.3808 14.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5215 -116.0582 -113.7756 14.2177 6.3684 -7.0893

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