GENERAL INFO

Title: 000103777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1024.00724184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3265 0.7748 4.1280 4.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3035 -95.3721 -120.9074 -0.0765 -15.6983 -2.7037

JOB |

Energies

Energy Value Units
SCF Done: -1024.00720452 Eh
Zero-point correction 0.233690 Eh
Thermal correction to Energy 0.252109 Eh
Thermal correction to Enthalpy 0.253053 Eh
Thermal correction to Gibbs Free Energy 0.184766 Eh
Sum of electronic and zero-point Energies -1023.773514 Eh
Sum of electronic and thermal Energies -1023.755095 Eh
Sum of electronic and thermal Enthalpies -1023.754151 Eh
Sum of electronic and thermal Free Energies -1023.822439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1146 -0.1275 -4.2590 4.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9057 -95.3166 -120.6541 -2.6001 -12.3425 -2.2455

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