GENERAL INFO

Title: 000135557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -809.854632877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9135 -4.8336 0.1319 5.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7163 -90.4870 -93.0586 -2.4694 6.9668 -1.2514

JOB |

Energies

Energy Value Units
SCF Done: -809.854601957 Eh
Zero-point correction 0.202434 Eh
Thermal correction to Energy 0.217909 Eh
Thermal correction to Enthalpy 0.218853 Eh
Thermal correction to Gibbs Free Energy 0.158039 Eh
Sum of electronic and zero-point Energies -809.652168 Eh
Sum of electronic and thermal Energies -809.636693 Eh
Sum of electronic and thermal Enthalpies -809.635749 Eh
Sum of electronic and thermal Free Energies -809.696563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0477 4.6703 1.0200 5.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9610 -91.4559 -92.2115 -0.1485 -6.4789 1.6891

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