GENERAL INFO

Title: 000092232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60157
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: -982.142666034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2004 -8.4342 -0.0202 12.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7946 -113.2196 -107.6333 -4.5038 -7.2497 4.3312

JOB |

Energies

Energy Value Units
SCF Done: -982.142678586 Eh
Zero-point correction 0.229089 Eh
Thermal correction to Energy 0.246313 Eh
Thermal correction to Enthalpy 0.247257 Eh
Thermal correction to Gibbs Free Energy 0.183221 Eh
Sum of electronic and zero-point Energies -981.913589 Eh
Sum of electronic and thermal Energies -981.896366 Eh
Sum of electronic and thermal Enthalpies -981.895421 Eh
Sum of electronic and thermal Free Energies -981.959458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2756 8.3399 0.4267 12.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1621 -112.4234 -109.0464 -7.3449 7.6107 -4.9734

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