GENERAL INFO

Title: 000132841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 6 O 5
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: -1170.07411079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6560 -8.9444 -0.4700 13.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2688 -123.2526 -136.9193 -19.8282 -0.6385 -0.3695

JOB |

Energies

Energy Value Units
SCF Done: -1170.07402417 Eh
Zero-point correction 0.297591 Eh
Thermal correction to Energy 0.319058 Eh
Thermal correction to Enthalpy 0.320002 Eh
Thermal correction to Gibbs Free Energy 0.247144 Eh
Sum of electronic and zero-point Energies -1169.776433 Eh
Sum of electronic and thermal Energies -1169.754966 Eh
Sum of electronic and thermal Enthalpies -1169.754022 Eh
Sum of electronic and thermal Free Energies -1169.826880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9580 7.3068 0.1441 13.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7604 -127.8610 -137.0671 19.7719 1.3880 -0.9246

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