GENERAL INFO

Title: 000021131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14533
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: -982.048407670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9916 -3.4316 0.6283 12.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6637 -109.0714 -106.9324 -28.4899 12.2606 1.8227

JOB |

Energies

Energy Value Units
SCF Done: -982.048368178 Eh
Zero-point correction 0.227428 Eh
Thermal correction to Energy 0.245514 Eh
Thermal correction to Enthalpy 0.246458 Eh
Thermal correction to Gibbs Free Energy 0.178379 Eh
Sum of electronic and zero-point Energies -981.820940 Eh
Sum of electronic and thermal Energies -981.802855 Eh
Sum of electronic and thermal Enthalpies -981.801910 Eh
Sum of electronic and thermal Free Energies -981.869990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0948 -3.0853 -0.4014 12.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3943 -112.1841 -106.1489 -30.0605 3.7531 1.2461

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