GENERAL INFO

Title: 000081226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 O 4
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: -472.283265936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8163 -4.0636 -0.0047 4.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4997 -51.9143 -43.0276 -6.7541 -0.0245 0.0387

JOB |

Energies

Energy Value Units
SCF Done: -472.283266895 Eh
Zero-point correction 0.086809 Eh
Thermal correction to Energy 0.094907 Eh
Thermal correction to Enthalpy 0.095851 Eh
Thermal correction to Gibbs Free Energy 0.052440 Eh
Sum of electronic and zero-point Energies -472.196458 Eh
Sum of electronic and thermal Energies -472.188360 Eh
Sum of electronic and thermal Enthalpies -472.187415 Eh
Sum of electronic and thermal Free Energies -472.230827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8742 4.0228 0.0128 4.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4107 -52.3815 -43.0276 6.5316 0.0454 0.0091

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