GENERAL INFO

Title: 000002970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2227
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: -1000.35274814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7815 -0.7833 -1.2292 2.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4606 -117.9375 -126.8848 -4.3066 5.4665 -0.2233

JOB |

Energies

Energy Value Units
SCF Done: -1000.35273629 Eh
Zero-point correction 0.247079 Eh
Thermal correction to Energy 0.264837 Eh
Thermal correction to Enthalpy 0.265781 Eh
Thermal correction to Gibbs Free Energy 0.201765 Eh
Sum of electronic and zero-point Energies -1000.105657 Eh
Sum of electronic and thermal Energies -1000.087899 Eh
Sum of electronic and thermal Enthalpies -1000.086955 Eh
Sum of electronic and thermal Free Energies -1000.150971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5499 1.4300 -0.9222 2.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0854 -125.7871 -118.9618 -7.3380 -1.4304 -1.4169

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