GENERAL INFO

Title: 000083420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 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: -1351.97106813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2272 1.0017 -0.0129 5.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3743 -93.3931 -113.3220 2.7847 0.1444 -1.0918

JOB |

Energies

Energy Value Units
SCF Done: -1351.97106810 Eh
Zero-point correction 0.205198 Eh
Thermal correction to Energy 0.218650 Eh
Thermal correction to Enthalpy 0.219594 Eh
Thermal correction to Gibbs Free Energy 0.164783 Eh
Sum of electronic and zero-point Energies -1351.765870 Eh
Sum of electronic and thermal Energies -1351.752418 Eh
Sum of electronic and thermal Enthalpies -1351.751474 Eh
Sum of electronic and thermal Free Energies -1351.806286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2229 1.0241 0.0035 5.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1694 -93.3854 -113.3009 2.2518 0.3260 -1.3324

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