GENERAL INFO

Title: 000055196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 O 9
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: -996.411158738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1793 -1.7137 2.2497 2.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1775 -105.8518 -93.2355 -3.5006 4.9560 -4.9340

JOB |

Energies

Energy Value Units
SCF Done: -996.411182283 Eh
Zero-point correction 0.143880 Eh
Thermal correction to Energy 0.160755 Eh
Thermal correction to Enthalpy 0.161699 Eh
Thermal correction to Gibbs Free Energy 0.095389 Eh
Sum of electronic and zero-point Energies -996.267302 Eh
Sum of electronic and thermal Energies -996.250428 Eh
Sum of electronic and thermal Enthalpies -996.249483 Eh
Sum of electronic and thermal Free Energies -996.315793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8101 -0.5962 -2.0973 2.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5767 -96.5857 -94.2095 0.0210 -3.5047 6.5688

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