GENERAL INFO

Title: 000065085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38688
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: -1037.48951019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9419 -6.0999 -2.4143 8.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8157 -133.4429 -115.5025 -11.3741 13.6185 9.7250

JOB |

Energies

Energy Value Units
SCF Done: -1037.48940468 Eh
Zero-point correction 0.247300 Eh
Thermal correction to Energy 0.265206 Eh
Thermal correction to Enthalpy 0.266150 Eh
Thermal correction to Gibbs Free Energy 0.200571 Eh
Sum of electronic and zero-point Energies -1037.242105 Eh
Sum of electronic and thermal Energies -1037.224199 Eh
Sum of electronic and thermal Enthalpies -1037.223255 Eh
Sum of electronic and thermal Free Energies -1037.288834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8266 -5.8468 3.1610 8.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5901 -135.6215 -113.3898 15.2351 12.4954 -5.8211

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