GENERAL INFO

Title: 000258194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N4O2
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: -604.584800414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0001 -0.1305 0.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6667 -66.2002 -68.9509 26.0381 0.0423 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -604.584791066 Eh
Zero-point correction 0.197475 Eh
Thermal correction to Energy 0.209466 Eh
Thermal correction to Enthalpy 0.210410 Eh
Thermal correction to Gibbs Free Energy 0.159052 Eh
Sum of electronic and zero-point Energies -604.387316 Eh
Sum of electronic and thermal Energies -604.375325 Eh
Sum of electronic and thermal Enthalpies -604.374381 Eh
Sum of electronic and thermal Free Energies -604.425739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0003 0.1306 0.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0025 -66.8644 -68.9332 -26.2895 -0.0136 0.0074

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