GENERAL INFO

Title: 000071015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46575
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: -953.955505856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4007 0.5911 2.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9713 -83.0786 -101.6135 0.0000 0.0001 0.7273

JOB |

Energies

Energy Value Units
SCF Done: -953.955529913 Eh
Zero-point correction 0.202422 Eh
Thermal correction to Energy 0.214353 Eh
Thermal correction to Enthalpy 0.215297 Eh
Thermal correction to Gibbs Free Energy 0.164616 Eh
Sum of electronic and zero-point Energies -953.753108 Eh
Sum of electronic and thermal Energies -953.741177 Eh
Sum of electronic and thermal Enthalpies -953.740233 Eh
Sum of electronic and thermal Free Energies -953.790914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4385 -0.4071 2.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9713 -82.8371 -101.3110 0.0000 0.0000 1.8304

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