GENERAL INFO

Title: 000127187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1076.71150071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5457 4.2157 -0.1474 4.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4755 -130.3237 -119.3603 4.0696 10.8010 14.9771

JOB |

Energies

Energy Value Units
SCF Done: -1076.71147094 Eh
Zero-point correction 0.275880 Eh
Thermal correction to Energy 0.295198 Eh
Thermal correction to Enthalpy 0.296142 Eh
Thermal correction to Gibbs Free Energy 0.226436 Eh
Sum of electronic and zero-point Energies -1076.435591 Eh
Sum of electronic and thermal Energies -1076.416273 Eh
Sum of electronic and thermal Enthalpies -1076.415329 Eh
Sum of electronic and thermal Free Energies -1076.485035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 -1.9093 -3.8009 4.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6323 -131.3440 -118.0167 9.7352 -8.7867 -13.0917

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