GENERAL INFO

Title: 000096366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1559.72579465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5332 -4.8620 0.9955 5.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9850 -138.9558 -128.2119 0.3212 4.8004 4.2818

JOB |

Energies

Energy Value Units
SCF Done: -1559.72555442 Eh
Zero-point correction 0.270111 Eh
Thermal correction to Energy 0.286673 Eh
Thermal correction to Enthalpy 0.287617 Eh
Thermal correction to Gibbs Free Energy 0.225595 Eh
Sum of electronic and zero-point Energies -1559.455443 Eh
Sum of electronic and thermal Energies -1559.438881 Eh
Sum of electronic and thermal Enthalpies -1559.437937 Eh
Sum of electronic and thermal Free Energies -1559.499960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5228 4.4815 -2.1390 5.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3363 -134.9826 -131.7394 -0.0388 -1.7742 6.0077

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