GENERAL INFO

Title: 000148603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 6 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: -1016.39379749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5201 -2.1414 -2.5856 6.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2469 -116.5546 -118.8184 14.0061 -3.6460 -5.6502

JOB |

Energies

Energy Value Units
SCF Done: -1016.39374300 Eh
Zero-point correction 0.236058 Eh
Thermal correction to Energy 0.254099 Eh
Thermal correction to Enthalpy 0.255043 Eh
Thermal correction to Gibbs Free Energy 0.184968 Eh
Sum of electronic and zero-point Energies -1016.157685 Eh
Sum of electronic and thermal Energies -1016.139644 Eh
Sum of electronic and thermal Enthalpies -1016.138700 Eh
Sum of electronic and thermal Free Energies -1016.208775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4465 2.7236 2.1584 6.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3339 -116.5913 -117.1848 -12.9854 5.0585 -6.4054

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