GENERAL INFO

Title: 000150776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 5 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: -615.827601330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1776 -2.3559 -0.0075 4.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5267 -66.7923 -59.6392 12.1383 -0.0627 0.0369

JOB |

Energies

Energy Value Units
SCF Done: -615.827612258 Eh
Zero-point correction 0.105507 Eh
Thermal correction to Energy 0.115539 Eh
Thermal correction to Enthalpy 0.116483 Eh
Thermal correction to Gibbs Free Energy 0.068743 Eh
Sum of electronic and zero-point Energies -615.722105 Eh
Sum of electronic and thermal Energies -615.712073 Eh
Sum of electronic and thermal Enthalpies -615.711129 Eh
Sum of electronic and thermal Free Energies -615.758869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3948 1.9212 0.0039 4.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7290 -69.2625 -59.6394 -13.1191 -0.0091 -0.0147

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