GENERAL INFO

Title: 000199279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 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: -953.971782487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4350 -2.0535 -0.6757 2.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1903 -82.9873 -102.7804 -1.6977 -0.6428 -0.2290

JOB |

Energies

Energy Value Units
SCF Done: -953.971781807 Eh
Zero-point correction 0.201545 Eh
Thermal correction to Energy 0.213295 Eh
Thermal correction to Enthalpy 0.214239 Eh
Thermal correction to Gibbs Free Energy 0.163401 Eh
Sum of electronic and zero-point Energies -953.770236 Eh
Sum of electronic and thermal Energies -953.758487 Eh
Sum of electronic and thermal Enthalpies -953.757543 Eh
Sum of electronic and thermal Free Energies -953.808380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4214 2.1171 0.4500 2.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2035 -82.7120 -102.3840 1.7763 0.4492 -2.0059

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