GENERAL INFO

Title: 000219238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N6O3
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: -672.513151984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -4.7880 -2.1971 5.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3726 -74.7877 -63.5669 -0.0191 0.0595 -5.1331

JOB |

Energies

Energy Value Units
SCF Done: -672.513176560 Eh
Zero-point correction 0.146068 Eh
Thermal correction to Energy 0.159342 Eh
Thermal correction to Enthalpy 0.160286 Eh
Thermal correction to Gibbs Free Energy 0.104889 Eh
Sum of electronic and zero-point Energies -672.367109 Eh
Sum of electronic and thermal Energies -672.353835 Eh
Sum of electronic and thermal Enthalpies -672.352890 Eh
Sum of electronic and thermal Free Energies -672.408288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -4.9815 1.7129 5.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3715 -75.0517 -63.7721 0.0202 0.0398 5.4273

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