GENERAL INFO

Title: 000124243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -982.223614934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6787 2.6069 0.3646 13.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3111 -129.9959 -110.5577 -2.6814 2.8771 -7.8484

JOB |

Energies

Energy Value Units
SCF Done: -982.223632759 Eh
Zero-point correction 0.231315 Eh
Thermal correction to Energy 0.248040 Eh
Thermal correction to Enthalpy 0.248984 Eh
Thermal correction to Gibbs Free Energy 0.185547 Eh
Sum of electronic and zero-point Energies -981.992318 Eh
Sum of electronic and thermal Energies -981.975593 Eh
Sum of electronic and thermal Enthalpies -981.974649 Eh
Sum of electronic and thermal Free Energies -982.038086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6781 2.6056 0.3749 13.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5815 -132.2043 -108.1090 -2.5297 4.1097 -3.8295

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