GENERAL INFO

Title: 000292176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5NOS
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: -759.126338340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0253 -0.2716 -0.0013 3.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0676 -59.1971 -61.4696 10.1887 0.0003 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -759.126363744 Eh
Zero-point correction 0.098997 Eh
Thermal correction to Energy 0.106252 Eh
Thermal correction to Enthalpy 0.107196 Eh
Thermal correction to Gibbs Free Energy 0.066835 Eh
Sum of electronic and zero-point Energies -759.027367 Eh
Sum of electronic and thermal Energies -759.020112 Eh
Sum of electronic and thermal Enthalpies -759.019168 Eh
Sum of electronic and thermal Free Energies -759.059529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9798 -0.5912 -0.0002 3.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9466 -64.5332 -61.4703 7.6889 -0.0001 -0.0011

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