GENERAL INFO

Title: 000167877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 6
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: -909.927096533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5279 -2.1446 -2.7398 4.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3394 -95.0219 -99.1613 14.0106 11.6477 6.8220

JOB |

Energies

Energy Value Units
SCF Done: -909.927065887 Eh
Zero-point correction 0.219114 Eh
Thermal correction to Energy 0.234546 Eh
Thermal correction to Enthalpy 0.235490 Eh
Thermal correction to Gibbs Free Energy 0.176278 Eh
Sum of electronic and zero-point Energies -909.707952 Eh
Sum of electronic and thermal Energies -909.692520 Eh
Sum of electronic and thermal Enthalpies -909.691575 Eh
Sum of electronic and thermal Free Energies -909.750787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2088 2.2957 2.8895 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0036 -93.4202 -98.1548 -10.3457 -9.7339 8.1446

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