GENERAL INFO

Title: 000008820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 O 1
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: -356.312616976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7471 0.1402 0.9901 1.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5100 -38.2544 -53.2652 0.7123 7.3785 -1.8395

JOB |

Energies

Energy Value Units
SCF Done: -356.312597373 Eh
Zero-point correction 0.087681 Eh
Thermal correction to Energy 0.095457 Eh
Thermal correction to Enthalpy 0.096401 Eh
Thermal correction to Gibbs Free Energy 0.055078 Eh
Sum of electronic and zero-point Energies -356.224917 Eh
Sum of electronic and thermal Energies -356.217140 Eh
Sum of electronic and thermal Enthalpies -356.216196 Eh
Sum of electronic and thermal Free Energies -356.257520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0414 0.6881 0.0048 1.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4381 -47.0133 -38.0810 9.9243 0.0305 0.0414

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