GENERAL INFO

Title: 000269095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8OS
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: -972.633789609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0791 2.7361 -0.0073 2.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8224 -97.5946 -99.0546 10.9130 0.0271 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -972.633825559 Eh
Zero-point correction 0.164907 Eh
Thermal correction to Energy 0.176560 Eh
Thermal correction to Enthalpy 0.177504 Eh
Thermal correction to Gibbs Free Energy 0.126980 Eh
Sum of electronic and zero-point Energies -972.468918 Eh
Sum of electronic and thermal Energies -972.457266 Eh
Sum of electronic and thermal Enthalpies -972.456321 Eh
Sum of electronic and thermal Free Energies -972.506846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3942 -2.5898 0.0008 2.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8492 -95.1321 -99.0549 14.8918 0.0033 0.0005

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