GENERAL INFO

Title: 000162011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 5 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: -886.168039363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 1.5990 -0.7700 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7665 -112.5754 -103.7121 2.1091 3.7642 -8.8986

JOB |

Energies

Energy Value Units
SCF Done: -886.167938452 Eh
Zero-point correction 0.229758 Eh
Thermal correction to Energy 0.246374 Eh
Thermal correction to Enthalpy 0.247319 Eh
Thermal correction to Gibbs Free Energy 0.184482 Eh
Sum of electronic and zero-point Energies -885.938180 Eh
Sum of electronic and thermal Energies -885.921564 Eh
Sum of electronic and thermal Enthalpies -885.920620 Eh
Sum of electronic and thermal Free Energies -885.983456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5866 -1.4400 -0.7694 2.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3459 -112.8600 -103.1817 -2.6399 -3.8086 9.1157

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