GENERAL INFO

Title: 000096784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64003
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: -955.156495286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3659 -0.0002 -1.3866 2.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3597 -83.9287 -104.9655 -0.0009 7.1519 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -955.156495136 Eh
Zero-point correction 0.222900 Eh
Thermal correction to Energy 0.237019 Eh
Thermal correction to Enthalpy 0.237963 Eh
Thermal correction to Gibbs Free Energy 0.178150 Eh
Sum of electronic and zero-point Energies -954.933595 Eh
Sum of electronic and thermal Energies -954.919476 Eh
Sum of electronic and thermal Enthalpies -954.918532 Eh
Sum of electronic and thermal Free Energies -954.978345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3645 0.0002 -1.3890 2.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3639 -83.9287 -104.7850 -0.0006 -6.9453 0.0007

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