GENERAL INFO

Title: 000020123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -677.315904262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 -7.8613 0.0493 7.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4986 -69.4942 -71.0854 0.1796 13.2043 -0.0305

JOB |

Energies

Energy Value Units
SCF Done: -677.315910113 Eh
Zero-point correction 0.165423 Eh
Thermal correction to Energy 0.179115 Eh
Thermal correction to Enthalpy 0.180060 Eh
Thermal correction to Gibbs Free Energy 0.121915 Eh
Sum of electronic and zero-point Energies -677.150487 Eh
Sum of electronic and thermal Energies -677.136795 Eh
Sum of electronic and thermal Enthalpies -677.135851 Eh
Sum of electronic and thermal Free Energies -677.193995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 7.8618 -0.0026 7.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2397 -71.4927 -67.3457 -0.0039 -9.3695 0.0016

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