GENERAL INFO

Title: 000255800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N4O3
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: -561.935916545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5912 -1.6548 2.3437 4.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3548 -59.6444 -59.5425 5.2512 -12.5076 1.5274

JOB |

Energies

Energy Value Units
SCF Done: -561.935901346 Eh
Zero-point correction 0.113491 Eh
Thermal correction to Energy 0.123710 Eh
Thermal correction to Enthalpy 0.124654 Eh
Thermal correction to Gibbs Free Energy 0.077469 Eh
Sum of electronic and zero-point Energies -561.822410 Eh
Sum of electronic and thermal Energies -561.812191 Eh
Sum of electronic and thermal Enthalpies -561.811247 Eh
Sum of electronic and thermal Free Energies -561.858432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6695 -2.4704 1.2488 4.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4562 -58.5717 -59.6120 -14.5600 2.3515 2.2742

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