GENERAL INFO

Title: 000196632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 6 O 6
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: -1283.10558768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6411 -7.2669 5.1056 9.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1711 -144.9346 -145.5061 9.6925 -0.3564 -2.3046

JOB |

Energies

Energy Value Units
SCF Done: -1283.10553795 Eh
Zero-point correction 0.301016 Eh
Thermal correction to Energy 0.326078 Eh
Thermal correction to Enthalpy 0.327022 Eh
Thermal correction to Gibbs Free Energy 0.241066 Eh
Sum of electronic and zero-point Energies -1282.804522 Eh
Sum of electronic and thermal Energies -1282.779460 Eh
Sum of electronic and thermal Enthalpies -1282.778516 Eh
Sum of electronic and thermal Free Energies -1282.864472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6536 7.7914 -4.5208 9.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1595 -145.1268 -145.0894 0.9750 -2.9211 -2.4388

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