GENERAL INFO

Title: 000085040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 4 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: -1667.37601837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7434 0.0001 0.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1572 -121.0283 -124.0561 -0.0009 -6.3507 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1667.37591461 Eh
Zero-point correction 0.182852 Eh
Thermal correction to Energy 0.201346 Eh
Thermal correction to Enthalpy 0.202290 Eh
Thermal correction to Gibbs Free Energy 0.132058 Eh
Sum of electronic and zero-point Energies -1667.193062 Eh
Sum of electronic and thermal Energies -1667.174569 Eh
Sum of electronic and thermal Enthalpies -1667.173624 Eh
Sum of electronic and thermal Free Energies -1667.243856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.7435 0.0001 0.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0091 -120.7143 -122.2074 -0.0002 -4.2717 0.0001

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