GENERAL INFO

Title: 000187346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 3 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: -582.895666247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2194 -2.1088 3.7968 4.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6863 -57.1853 -58.6667 -5.2437 -0.9220 -0.1961

JOB |

Energies

Energy Value Units
SCF Done: -582.895685593 Eh
Zero-point correction 0.122995 Eh
Thermal correction to Energy 0.133723 Eh
Thermal correction to Enthalpy 0.134668 Eh
Thermal correction to Gibbs Free Energy 0.085785 Eh
Sum of electronic and zero-point Energies -582.772690 Eh
Sum of electronic and thermal Energies -582.761962 Eh
Sum of electronic and thermal Enthalpies -582.761018 Eh
Sum of electronic and thermal Free Energies -582.809901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9748 -2.5418 -2.9120 4.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7788 -54.5233 -58.4189 1.1945 -1.5133 -1.4892

Report data Creative Commons License
This HTML file Creative Commons License