GENERAL INFO

Title: 000037047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 4 O 2
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: -527.132120467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9718 -1.8091 -0.3348 4.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9453 -55.1599 -60.2511 4.2165 2.5508 2.0492

JOB |

Energies

Energy Value Units
SCF Done: -527.132114234 Eh
Zero-point correction 0.158214 Eh
Thermal correction to Energy 0.169454 Eh
Thermal correction to Enthalpy 0.170398 Eh
Thermal correction to Gibbs Free Energy 0.119871 Eh
Sum of electronic and zero-point Energies -526.973901 Eh
Sum of electronic and thermal Energies -526.962660 Eh
Sum of electronic and thermal Enthalpies -526.961716 Eh
Sum of electronic and thermal Free Energies -527.012243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5864 2.5079 0.0786 4.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8321 -54.8973 -60.8101 -0.2481 -0.5417 0.8813

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