GENERAL INFO

Title: 000186524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 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: -1348.73732873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3431 1.2007 -3.4762 4.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7766 -92.4473 -99.9481 2.9802 -1.9690 0.4227

JOB |

Energies

Energy Value Units
SCF Done: -1348.73734651 Eh
Zero-point correction 0.164077 Eh
Thermal correction to Energy 0.177509 Eh
Thermal correction to Enthalpy 0.178453 Eh
Thermal correction to Gibbs Free Energy 0.122936 Eh
Sum of electronic and zero-point Energies -1348.573270 Eh
Sum of electronic and thermal Energies -1348.559838 Eh
Sum of electronic and thermal Enthalpies -1348.558894 Eh
Sum of electronic and thermal Free Energies -1348.614410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6446 -0.8933 3.2593 4.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0565 -92.7502 -100.0991 -3.1430 1.9333 0.2930

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