GENERAL INFO

Title: 000019459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 O 10 S 2
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: -2195.02281225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -0.0050 -0.0070 0.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5114 -178.0230 -178.6012 5.5658 -5.7169 19.0759

JOB |

Energies

Energy Value Units
SCF Done: -2195.02268580 Eh
Zero-point correction 0.232302 Eh
Thermal correction to Energy 0.260272 Eh
Thermal correction to Enthalpy 0.261217 Eh
Thermal correction to Gibbs Free Energy 0.170457 Eh
Sum of electronic and zero-point Energies -2194.790384 Eh
Sum of electronic and thermal Energies -2194.762413 Eh
Sum of electronic and thermal Enthalpies -2194.761469 Eh
Sum of electronic and thermal Free Energies -2194.852229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 0.0060 -0.0070 0.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6756 -177.6780 -178.7879 -4.0019 8.1681 -18.2290

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