GENERAL INFO

Title: 000066689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39217
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: -1670.58434663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3157 -3.1402 1.0342 3.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5579 -125.9476 -144.3619 19.4747 -7.5196 6.6748

JOB |

Energies

Energy Value Units
SCF Done: -1670.58433341 Eh
Zero-point correction 0.233186 Eh
Thermal correction to Energy 0.253290 Eh
Thermal correction to Enthalpy 0.254234 Eh
Thermal correction to Gibbs Free Energy 0.182932 Eh
Sum of electronic and zero-point Energies -1670.351148 Eh
Sum of electronic and thermal Energies -1670.331043 Eh
Sum of electronic and thermal Enthalpies -1670.330099 Eh
Sum of electronic and thermal Free Energies -1670.401402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3415 3.0845 1.1609 3.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1372 -123.8763 -144.9629 18.1862 7.8103 -5.7915

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