GENERAL INFO

Title: 000067308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 3 O 3
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: -507.854527776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2676 3.7486 0.6496 4.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2070 -51.7838 -57.1204 -3.9080 -3.9098 -3.6913

JOB |

Energies

Energy Value Units
SCF Done: -507.854518514 Eh
Zero-point correction 0.120322 Eh
Thermal correction to Energy 0.129780 Eh
Thermal correction to Enthalpy 0.130724 Eh
Thermal correction to Gibbs Free Energy 0.085257 Eh
Sum of electronic and zero-point Energies -507.734197 Eh
Sum of electronic and thermal Energies -507.724738 Eh
Sum of electronic and thermal Enthalpies -507.723794 Eh
Sum of electronic and thermal Free Energies -507.769262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3943 3.3991 1.6070 4.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8298 -57.1174 -52.2687 6.4352 -1.1454 3.1575

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