GENERAL INFO

Title: 000128937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -872.825557390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7429 -6.1173 1.6549 10.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9559 -100.5345 -102.0455 17.8823 -3.8100 0.8409

JOB |

Energies

Energy Value Units
SCF Done: -872.825566119 Eh
Zero-point correction 0.219497 Eh
Thermal correction to Energy 0.235187 Eh
Thermal correction to Enthalpy 0.236131 Eh
Thermal correction to Gibbs Free Energy 0.175400 Eh
Sum of electronic and zero-point Energies -872.606069 Eh
Sum of electronic and thermal Energies -872.590379 Eh
Sum of electronic and thermal Enthalpies -872.589435 Eh
Sum of electronic and thermal Free Energies -872.650166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8225 -6.2378 0.1049 10.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6677 -100.6425 -101.5486 17.9318 0.6782 0.9091

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