GENERAL INFO

Title: 000141933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 8 O 13
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: -1568.31459861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0650 1.3918 -1.4656 2.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0608 -158.0910 -149.2578 2.5054 -0.0163 3.4078

JOB |

Energies

Energy Value Units
SCF Done: -1568.31464038 Eh
Zero-point correction 0.144990 Eh
Thermal correction to Energy 0.169915 Eh
Thermal correction to Enthalpy 0.170859 Eh
Thermal correction to Gibbs Free Energy 0.086237 Eh
Sum of electronic and zero-point Energies -1568.169650 Eh
Sum of electronic and thermal Energies -1568.144726 Eh
Sum of electronic and thermal Enthalpies -1568.143781 Eh
Sum of electronic and thermal Free Energies -1568.228404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1738 -1.8252 0.8535 2.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2040 -159.3293 -148.6482 -1.6614 -2.2508 -0.0676

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