GENERAL INFO

Title: 000061172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 N 2 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: -449.010028542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0985 3.7113 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4843 -44.7749 -34.4695 0.0004 -0.0050 -0.1211

JOB |

Energies

Energy Value Units
SCF Done: -449.010028591 Eh
Zero-point correction 0.049080 Eh
Thermal correction to Energy 0.054913 Eh
Thermal correction to Enthalpy 0.055857 Eh
Thermal correction to Gibbs Free Energy 0.017876 Eh
Sum of electronic and zero-point Energies -448.960948 Eh
Sum of electronic and thermal Energies -448.955116 Eh
Sum of electronic and thermal Enthalpies -448.954172 Eh
Sum of electronic and thermal Free Energies -448.992153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0882 3.7115 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4843 -44.7757 -34.6416 0.0006 -0.0040 -0.0859

Report data Creative Commons License
This HTML file Creative Commons License