GENERAL INFO

Title: 000050219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 S 1
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: -1089.00925379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3439 -0.0001 0.0000 1.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5407 -95.8006 -124.6726 -0.0004 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1089.00925379 Eh
Zero-point correction 0.218106 Eh
Thermal correction to Energy 0.230787 Eh
Thermal correction to Enthalpy 0.231731 Eh
Thermal correction to Gibbs Free Energy 0.179347 Eh
Sum of electronic and zero-point Energies -1088.791148 Eh
Sum of electronic and thermal Energies -1088.778467 Eh
Sum of electronic and thermal Enthalpies -1088.777523 Eh
Sum of electronic and thermal Free Energies -1088.829907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3439 0.0000 0.0000 1.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9469 -95.8006 -124.6726 0.0000 0.0001 0.0001

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