GENERAL INFO

Title: 000101441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -525.991600575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5412 -1.8487 -0.6043 4.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7815 -72.1180 -62.5961 1.1155 0.2897 9.4185

JOB |

Energies

Energy Value Units
SCF Done: -525.991594048 Eh
Zero-point correction 0.136385 Eh
Thermal correction to Energy 0.147176 Eh
Thermal correction to Enthalpy 0.148120 Eh
Thermal correction to Gibbs Free Energy 0.099523 Eh
Sum of electronic and zero-point Energies -525.855209 Eh
Sum of electronic and thermal Energies -525.844418 Eh
Sum of electronic and thermal Enthalpies -525.843474 Eh
Sum of electronic and thermal Free Energies -525.892071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1420 3.3374 2.2722 4.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8457 -60.6802 -57.6132 10.2513 -1.4329 0.2957

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