GENERAL INFO

Title: 000164554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100544
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: -1088.99619928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5282 0.4781 0.0000 0.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6943 -99.5677 -124.7381 -4.0462 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1088.99608495 Eh
Zero-point correction 0.217306 Eh
Thermal correction to Energy 0.230006 Eh
Thermal correction to Enthalpy 0.230950 Eh
Thermal correction to Gibbs Free Energy 0.178536 Eh
Sum of electronic and zero-point Energies -1088.778779 Eh
Sum of electronic and thermal Energies -1088.766079 Eh
Sum of electronic and thermal Enthalpies -1088.765135 Eh
Sum of electronic and thermal Free Energies -1088.817549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5616 0.4386 0.0000 0.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9811 -98.9289 -124.7355 -3.6930 0.0002 0.0002

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