GENERAL INFO

Title: 000000029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 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: -397.256290571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3297 1.7595 -2.4039 3.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5776 -36.6905 -41.9826 -4.5041 -0.8643 -0.0966

JOB |

Energies

Energy Value Units
SCF Done: -397.256292251 Eh
Zero-point correction 0.084980 Eh
Thermal correction to Energy 0.092801 Eh
Thermal correction to Enthalpy 0.093745 Eh
Thermal correction to Gibbs Free Energy 0.052330 Eh
Sum of electronic and zero-point Energies -397.171312 Eh
Sum of electronic and thermal Energies -397.163492 Eh
Sum of electronic and thermal Enthalpies -397.162547 Eh
Sum of electronic and thermal Free Energies -397.203962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5251 2.0931 -2.4467 3.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5466 -40.6872 -41.7949 -5.3400 -0.6259 -0.5217

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