GENERAL INFO

Title: 000111763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1823.17970446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5555 6.0910 -1.0858 13.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8563 -147.1428 -160.1046 3.6245 -2.2985 0.9811

JOB |

Energies

Energy Value Units
SCF Done: -1823.17968099 Eh
Zero-point correction 0.274068 Eh
Thermal correction to Energy 0.296588 Eh
Thermal correction to Enthalpy 0.297532 Eh
Thermal correction to Gibbs Free Energy 0.219180 Eh
Sum of electronic and zero-point Energies -1822.905613 Eh
Sum of electronic and thermal Energies -1822.883093 Eh
Sum of electronic and thermal Enthalpies -1822.882149 Eh
Sum of electronic and thermal Free Energies -1822.960501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3644 6.4477 -1.2128 13.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1400 -147.8764 -160.2417 1.5807 -2.2796 1.0160

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