GENERAL INFO

Title: 000256760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NOS
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: -1297.86973315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2467 0.1302 0.6441 0.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6959 -130.7398 -136.8542 -0.3930 3.4161 -1.1008

JOB |

Energies

Energy Value Units
SCF Done: -1297.86972113 Eh
Zero-point correction 0.289719 Eh
Thermal correction to Energy 0.308440 Eh
Thermal correction to Enthalpy 0.309384 Eh
Thermal correction to Gibbs Free Energy 0.241680 Eh
Sum of electronic and zero-point Energies -1297.580002 Eh
Sum of electronic and thermal Energies -1297.561281 Eh
Sum of electronic and thermal Enthalpies -1297.560337 Eh
Sum of electronic and thermal Free Energies -1297.628041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 0.0849 -0.6487 0.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6040 -130.7090 -136.7898 -0.1521 3.3480 0.5748

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