GENERAL INFO

Title: 000097617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 S 1
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: -1006.84338917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1674 -3.6745 -0.0010 7.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9778 -84.9402 -105.8913 6.8238 -0.0171 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1006.84338291 Eh
Zero-point correction 0.173122 Eh
Thermal correction to Energy 0.184789 Eh
Thermal correction to Enthalpy 0.185733 Eh
Thermal correction to Gibbs Free Energy 0.135460 Eh
Sum of electronic and zero-point Energies -1006.670261 Eh
Sum of electronic and thermal Energies -1006.658594 Eh
Sum of electronic and thermal Enthalpies -1006.657649 Eh
Sum of electronic and thermal Free Energies -1006.707923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1253 3.7441 -0.0007 7.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0044 -84.2343 -105.8912 -6.8966 0.0219 -0.0057

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