GENERAL INFO

Title: 000107457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 2 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: -1596.79316347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3499 1.3156 -0.0063 1.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7829 -135.9835 -124.0448 13.1887 -0.4800 -0.4271

JOB |

Energies

Energy Value Units
SCF Done: -1596.79314716 Eh
Zero-point correction 0.253613 Eh
Thermal correction to Energy 0.273380 Eh
Thermal correction to Enthalpy 0.274325 Eh
Thermal correction to Gibbs Free Energy 0.202335 Eh
Sum of electronic and zero-point Energies -1596.539534 Eh
Sum of electronic and thermal Energies -1596.519767 Eh
Sum of electronic and thermal Enthalpies -1596.518823 Eh
Sum of electronic and thermal Free Energies -1596.590812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6910 1.1227 0.3401 1.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1076 -128.0363 -124.7324 10.0991 2.9562 -1.7758

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