GENERAL INFO

Title: 000080616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -955.161086355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3347 1.7342 -1.2130 2.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0691 -80.3067 -103.9478 3.4664 -4.0100 0.1555

JOB |

Energies

Energy Value Units
SCF Done: -955.161079164 Eh
Zero-point correction 0.223436 Eh
Thermal correction to Energy 0.237189 Eh
Thermal correction to Enthalpy 0.238133 Eh
Thermal correction to Gibbs Free Energy 0.180346 Eh
Sum of electronic and zero-point Energies -954.937644 Eh
Sum of electronic and thermal Energies -954.923890 Eh
Sum of electronic and thermal Enthalpies -954.922946 Eh
Sum of electronic and thermal Free Energies -954.980733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3542 1.8075 -1.0950 2.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1057 -80.2802 -103.7177 3.5805 -3.6173 1.5840

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