GENERAL INFO

Title: 000269091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NOS
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: -1145.70839298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4073 2.5273 0.8753 2.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0352 -114.8325 -122.7348 12.6628 0.5375 4.6364

JOB |

Energies

Energy Value Units
SCF Done: -1145.70837881 Eh
Zero-point correction 0.266204 Eh
Thermal correction to Energy 0.282972 Eh
Thermal correction to Enthalpy 0.283916 Eh
Thermal correction to Gibbs Free Energy 0.220944 Eh
Sum of electronic and zero-point Energies -1145.442175 Eh
Sum of electronic and thermal Energies -1145.425407 Eh
Sum of electronic and thermal Enthalpies -1145.424462 Eh
Sum of electronic and thermal Free Energies -1145.487435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6641 2.4140 1.0265 2.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0075 -118.7053 -122.1336 10.2088 1.1814 4.5939

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