GENERAL INFO

Title: 000030198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 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: -1429.44051188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -2.3427 2.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7371 -158.7932 -129.7616 -7.7556 -0.0017 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1429.44048022 Eh
Zero-point correction 0.208701 Eh
Thermal correction to Energy 0.233166 Eh
Thermal correction to Enthalpy 0.234110 Eh
Thermal correction to Gibbs Free Energy 0.145437 Eh
Sum of electronic and zero-point Energies -1429.231779 Eh
Sum of electronic and thermal Energies -1429.207314 Eh
Sum of electronic and thermal Enthalpies -1429.206370 Eh
Sum of electronic and thermal Free Energies -1429.295043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 2.3426 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1631 -159.3678 -129.8059 7.6571 0.0016 -0.0001

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