GENERAL INFO

Title: 000179212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 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: -431.512133567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8992 3.6959 -0.0014 4.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8584 -38.6239 -46.6681 -9.7111 -0.0196 -0.0290

JOB |

Energies

Energy Value Units
SCF Done: -431.512131304 Eh
Zero-point correction 0.093560 Eh
Thermal correction to Energy 0.100578 Eh
Thermal correction to Enthalpy 0.101522 Eh
Thermal correction to Gibbs Free Energy 0.062141 Eh
Sum of electronic and zero-point Energies -431.418571 Eh
Sum of electronic and thermal Energies -431.411553 Eh
Sum of electronic and thermal Enthalpies -431.410609 Eh
Sum of electronic and thermal Free Energies -431.449991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0957 -3.5881 -0.0005 4.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9419 -40.0192 -46.6681 -10.5501 0.0128 0.0220

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