GENERAL INFO

Title: 000160067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 5 O 4
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: -1000.34120469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2455 3.9470 -1.8472 4.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0803 -116.3053 -123.0292 6.6171 8.2504 -0.1131

JOB |

Energies

Energy Value Units
SCF Done: -1000.34121217 Eh
Zero-point correction 0.248576 Eh
Thermal correction to Energy 0.266046 Eh
Thermal correction to Enthalpy 0.266990 Eh
Thermal correction to Gibbs Free Energy 0.202090 Eh
Sum of electronic and zero-point Energies -1000.092636 Eh
Sum of electronic and thermal Energies -1000.075166 Eh
Sum of electronic and thermal Enthalpies -1000.074222 Eh
Sum of electronic and thermal Free Energies -1000.139122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3493 4.0333 -1.6311 4.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5400 -115.8873 -122.8093 6.6736 8.4550 0.2830

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