GENERAL INFO

Title: 000093258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 6 O 4
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: -978.295054771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8275 -4.5111 -1.0991 6.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3677 -129.9087 -113.4033 -21.7718 -5.2762 1.7223

JOB |

Energies

Energy Value Units
SCF Done: -978.295010329 Eh
Zero-point correction 0.228551 Eh
Thermal correction to Energy 0.246427 Eh
Thermal correction to Enthalpy 0.247372 Eh
Thermal correction to Gibbs Free Energy 0.181272 Eh
Sum of electronic and zero-point Energies -978.066460 Eh
Sum of electronic and thermal Energies -978.048583 Eh
Sum of electronic and thermal Enthalpies -978.047639 Eh
Sum of electronic and thermal Free Energies -978.113739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0409 -5.1630 1.3699 6.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0772 -122.9952 -113.5884 26.4579 -5.9836 -0.9918

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