GENERAL INFO

Title: 000082530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1001.56594179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4092 0.5221 0.7587 2.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8691 -125.7108 -117.5679 15.8318 4.6719 1.6859

JOB |

Energies

Energy Value Units
SCF Done: -1001.56590915 Eh
Zero-point correction 0.271380 Eh
Thermal correction to Energy 0.289442 Eh
Thermal correction to Enthalpy 0.290386 Eh
Thermal correction to Gibbs Free Energy 0.224810 Eh
Sum of electronic and zero-point Energies -1001.294529 Eh
Sum of electronic and thermal Energies -1001.276467 Eh
Sum of electronic and thermal Enthalpies -1001.275523 Eh
Sum of electronic and thermal Free Energies -1001.341099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3756 -0.7369 0.6832 2.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6884 -126.7743 -118.2433 15.0311 -2.9716 -2.4616

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