GENERAL INFO

Title: 000133595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -910.875921539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2982 -1.5192 3.7272 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7826 -103.3603 -102.2620 7.2905 -5.1455 -9.7612

JOB |

Energies

Energy Value Units
SCF Done: -910.875914418 Eh
Zero-point correction 0.221881 Eh
Thermal correction to Energy 0.240027 Eh
Thermal correction to Enthalpy 0.240971 Eh
Thermal correction to Gibbs Free Energy 0.172233 Eh
Sum of electronic and zero-point Energies -910.654034 Eh
Sum of electronic and thermal Energies -910.635888 Eh
Sum of electronic and thermal Enthalpies -910.634943 Eh
Sum of electronic and thermal Free Energies -910.703681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2307 -1.6178 -3.7628 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7708 -102.8292 -102.7977 -7.2897 -4.6317 9.8921

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