GENERAL INFO

Title: 000100714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81305
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: -472.429309939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9659 0.3704 2.0133 2.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4427 -40.1923 -50.3590 4.7995 -1.7347 -0.6230

JOB |

Energies

Energy Value Units
SCF Done: -472.429310789 Eh
Zero-point correction 0.089120 Eh
Thermal correction to Energy 0.097510 Eh
Thermal correction to Enthalpy 0.098454 Eh
Thermal correction to Gibbs Free Energy 0.055350 Eh
Sum of electronic and zero-point Energies -472.340191 Eh
Sum of electronic and thermal Energies -472.331801 Eh
Sum of electronic and thermal Enthalpies -472.330857 Eh
Sum of electronic and thermal Free Energies -472.373961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9068 0.3914 -2.0367 2.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4465 -40.1814 -50.6236 -4.7517 -1.5704 0.6892

Report data Creative Commons License
This HTML file Creative Commons License