GENERAL INFO

Title: 000132727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -923.043428448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6657 -3.7874 0.2799 11.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5191 -77.6427 -105.4536 -2.4202 2.0851 -2.2197

JOB |

Energies

Energy Value Units
SCF Done: -923.043428507 Eh
Zero-point correction 0.213531 Eh
Thermal correction to Energy 0.230066 Eh
Thermal correction to Enthalpy 0.231011 Eh
Thermal correction to Gibbs Free Energy 0.167122 Eh
Sum of electronic and zero-point Energies -922.829898 Eh
Sum of electronic and thermal Energies -922.813362 Eh
Sum of electronic and thermal Enthalpies -922.812418 Eh
Sum of electronic and thermal Free Energies -922.876307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7356 3.5783 0.3500 11.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0571 -78.2609 -105.4263 -2.6188 -1.7389 2.1956

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