GENERAL INFO

Title: 000294078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185484
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: -1145.66186527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1942 -1.4939 -0.0018 2.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5012 -113.3365 -118.1814 -15.6988 -0.0176 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1145.66186505 Eh
Zero-point correction 0.264749 Eh
Thermal correction to Energy 0.281178 Eh
Thermal correction to Enthalpy 0.282122 Eh
Thermal correction to Gibbs Free Energy 0.217787 Eh
Sum of electronic and zero-point Energies -1145.397116 Eh
Sum of electronic and thermal Energies -1145.380687 Eh
Sum of electronic and thermal Enthalpies -1145.379743 Eh
Sum of electronic and thermal Free Energies -1145.444078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1969 -1.4899 0.0006 2.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3348 -113.5787 -118.1813 16.2310 -0.0054 -0.0001

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