GENERAL INFO

Title: 000114241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 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: -759.524776559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5062 7.3223 0.2961 9.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0836 -84.7277 -89.7291 -12.7284 0.1217 0.1578

JOB |

Energies

Energy Value Units
SCF Done: -759.524780031 Eh
Zero-point correction 0.208131 Eh
Thermal correction to Energy 0.223259 Eh
Thermal correction to Enthalpy 0.224203 Eh
Thermal correction to Gibbs Free Energy 0.164578 Eh
Sum of electronic and zero-point Energies -759.316649 Eh
Sum of electronic and thermal Energies -759.301521 Eh
Sum of electronic and thermal Enthalpies -759.300577 Eh
Sum of electronic and thermal Free Energies -759.360202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4265 7.3983 0.0175 9.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7026 -84.8398 -89.7480 -13.7503 0.0629 -0.0128

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