GENERAL INFO

Title: 000168833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 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: -829.590596390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6439 -3.6553 0.6316 9.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0877 -107.5334 -90.7032 8.6570 -2.1209 -2.5129

JOB |

Energies

Energy Value Units
SCF Done: -829.590591086 Eh
Zero-point correction 0.190329 Eh
Thermal correction to Energy 0.205572 Eh
Thermal correction to Enthalpy 0.206516 Eh
Thermal correction to Gibbs Free Energy 0.146452 Eh
Sum of electronic and zero-point Energies -829.400262 Eh
Sum of electronic and thermal Energies -829.385019 Eh
Sum of electronic and thermal Enthalpies -829.384075 Eh
Sum of electronic and thermal Free Energies -829.444139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7515 -3.4107 0.5064 9.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5277 -108.0199 -90.7640 7.9529 -2.1259 -2.1624

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