GENERAL INFO

Title: 000103136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 3 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: -1670.57699332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0018 -2.6352 1.4374 7.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9319 -126.2830 -145.6232 -16.9842 6.6189 7.0512

JOB |

Energies

Energy Value Units
SCF Done: -1670.57700480 Eh
Zero-point correction 0.232461 Eh
Thermal correction to Energy 0.253065 Eh
Thermal correction to Enthalpy 0.254009 Eh
Thermal correction to Gibbs Free Energy 0.181625 Eh
Sum of electronic and zero-point Energies -1670.344543 Eh
Sum of electronic and thermal Energies -1670.323940 Eh
Sum of electronic and thermal Enthalpies -1670.322995 Eh
Sum of electronic and thermal Free Energies -1670.395379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1097 2.3633 1.3795 7.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4081 -124.1973 -145.2342 -16.5594 -5.9440 -7.0152

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