GENERAL INFO

Title: 000255724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N4O2
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: -565.269734741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4098 0.0596 0.2449 4.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5602 -64.6972 -66.3948 -6.1379 3.9386 -1.2502

JOB |

Energies

Energy Value Units
SCF Done: -565.269730295 Eh
Zero-point correction 0.162887 Eh
Thermal correction to Energy 0.175969 Eh
Thermal correction to Enthalpy 0.176913 Eh
Thermal correction to Gibbs Free Energy 0.122872 Eh
Sum of electronic and zero-point Energies -565.106843 Eh
Sum of electronic and thermal Energies -565.093762 Eh
Sum of electronic and thermal Enthalpies -565.092818 Eh
Sum of electronic and thermal Free Energies -565.146858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4167 0.0296 -0.0088 4.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8378 -64.2666 -67.0512 6.2777 -0.0045 0.0311

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