GENERAL INFO

Title: 000095947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -506.631968883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1547 -7.2419 -0.9626 7.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9773 -55.1374 -52.8039 -9.2446 -1.7849 -0.0428

JOB |

Energies

Energy Value Units
SCF Done: -506.631974646 Eh
Zero-point correction 0.095594 Eh
Thermal correction to Energy 0.105003 Eh
Thermal correction to Enthalpy 0.105948 Eh
Thermal correction to Gibbs Free Energy 0.059724 Eh
Sum of electronic and zero-point Energies -506.536381 Eh
Sum of electronic and thermal Energies -506.526971 Eh
Sum of electronic and thermal Enthalpies -506.526027 Eh
Sum of electronic and thermal Free Energies -506.572251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2522 -7.2760 0.0129 7.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7693 -56.1100 -52.8488 8.8923 -0.1087 -0.0351

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