GENERAL INFO

Title: 000122110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -1037.42788253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5710 2.3381 -1.5091 3.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2561 -110.3770 -118.7851 3.9249 -10.9992 -5.7492

JOB |

Energies

Energy Value Units
SCF Done: -1037.42786706 Eh
Zero-point correction 0.244587 Eh
Thermal correction to Energy 0.263584 Eh
Thermal correction to Enthalpy 0.264528 Eh
Thermal correction to Gibbs Free Energy 0.196539 Eh
Sum of electronic and zero-point Energies -1037.183280 Eh
Sum of electronic and thermal Energies -1037.164283 Eh
Sum of electronic and thermal Enthalpies -1037.163339 Eh
Sum of electronic and thermal Free Energies -1037.231328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1812 2.0144 2.1820 3.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4262 -114.0500 -114.0255 2.4341 -7.0629 7.2038

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