GENERAL INFO

Title: 000096362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -797.628636645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0017 -0.1095 0.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7576 -96.1004 -87.5014 -34.7705 -0.0523 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -797.628637301 Eh
Zero-point correction 0.209294 Eh
Thermal correction to Energy 0.227468 Eh
Thermal correction to Enthalpy 0.228412 Eh
Thermal correction to Gibbs Free Energy 0.156128 Eh
Sum of electronic and zero-point Energies -797.419343 Eh
Sum of electronic and thermal Energies -797.401170 Eh
Sum of electronic and thermal Enthalpies -797.400225 Eh
Sum of electronic and thermal Free Energies -797.472510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0015 0.1095 0.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4660 -96.3918 -87.5036 35.1846 -0.0087 -0.0022

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