GENERAL INFO

Title: 000113016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -1353.15312580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8564 0.1087 -1.0855 5.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9363 -95.9281 -111.5614 -2.6812 2.8431 2.5929

JOB |

Energies

Energy Value Units
SCF Done: -1353.15315169 Eh
Zero-point correction 0.227201 Eh
Thermal correction to Energy 0.241423 Eh
Thermal correction to Enthalpy 0.242367 Eh
Thermal correction to Gibbs Free Energy 0.185725 Eh
Sum of electronic and zero-point Energies -1352.925951 Eh
Sum of electronic and thermal Energies -1352.911729 Eh
Sum of electronic and thermal Enthalpies -1352.910784 Eh
Sum of electronic and thermal Free Energies -1352.967427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9104 0.0437 0.7457 5.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4018 -95.8739 -111.1945 1.6917 -1.4632 2.5712

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