GENERAL INFO

Title: 000124379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 8 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: -1050.56701592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8170 1.1891 2.2346 2.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6654 -131.8577 -128.7046 6.9455 -6.5254 5.8097

JOB |

Energies

Energy Value Units
SCF Done: -1050.56701314 Eh
Zero-point correction 0.241556 Eh
Thermal correction to Energy 0.260275 Eh
Thermal correction to Enthalpy 0.261219 Eh
Thermal correction to Gibbs Free Energy 0.192284 Eh
Sum of electronic and zero-point Energies -1050.325457 Eh
Sum of electronic and thermal Energies -1050.306738 Eh
Sum of electronic and thermal Enthalpies -1050.305794 Eh
Sum of electronic and thermal Free Energies -1050.374729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8537 1.2302 2.1985 2.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6218 -131.7001 -129.4087 6.9255 -6.2336 5.7462

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