GENERAL INFO

Title: 000082450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 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: -1125.81129460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0931 -0.4268 0.0588 4.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3832 -111.0704 -126.4025 -0.6861 -0.1099 -1.6209

JOB |

Energies

Energy Value Units
SCF Done: -1125.81128983 Eh
Zero-point correction 0.277989 Eh
Thermal correction to Energy 0.295895 Eh
Thermal correction to Enthalpy 0.296839 Eh
Thermal correction to Gibbs Free Energy 0.230750 Eh
Sum of electronic and zero-point Energies -1125.533301 Eh
Sum of electronic and thermal Energies -1125.515395 Eh
Sum of electronic and thermal Enthalpies -1125.514451 Eh
Sum of electronic and thermal Free Energies -1125.580540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0869 -0.4957 -0.0036 4.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5670 -111.0520 -126.5727 -0.5772 0.0617 -0.0431

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