GENERAL INFO

Title: 000008859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 4 O 1
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: -373.636539171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4652 1.4371 -0.3103 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6340 -38.4309 -45.1352 6.7661 0.2131 -0.1177

JOB |

Energies

Energy Value Units
SCF Done: -373.636535085 Eh
Zero-point correction 0.100947 Eh
Thermal correction to Energy 0.108424 Eh
Thermal correction to Enthalpy 0.109368 Eh
Thermal correction to Gibbs Free Energy 0.069746 Eh
Sum of electronic and zero-point Energies -373.535588 Eh
Sum of electronic and thermal Energies -373.528111 Eh
Sum of electronic and thermal Enthalpies -373.527167 Eh
Sum of electronic and thermal Free Energies -373.566789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4333 -1.5434 0.0016 3.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6493 -38.6861 -45.1264 6.3125 -0.1017 0.1077

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