GENERAL INFO

Title: 000056620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1070.50711831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8217 1.9666 0.8815 2.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2560 -101.4070 -116.3325 -3.8472 0.2786 -2.1369

JOB |

Energies

Energy Value Units
SCF Done: -1070.50709299 Eh
Zero-point correction 0.266226 Eh
Thermal correction to Energy 0.280412 Eh
Thermal correction to Enthalpy 0.281356 Eh
Thermal correction to Gibbs Free Energy 0.225147 Eh
Sum of electronic and zero-point Energies -1070.240867 Eh
Sum of electronic and thermal Energies -1070.226681 Eh
Sum of electronic and thermal Enthalpies -1070.225737 Eh
Sum of electronic and thermal Free Energies -1070.281946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9218 -1.9435 -0.7053 2.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9062 -102.0276 -115.7597 3.6821 -0.7332 -3.0710

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