GENERAL INFO

Title: 000234101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14S
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: -1129.44686418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1752 0.0721 0.0006 1.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1457 -111.3375 -130.0539 5.0420 -0.0032 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1129.44686366 Eh
Zero-point correction 0.265879 Eh
Thermal correction to Energy 0.281444 Eh
Thermal correction to Enthalpy 0.282388 Eh
Thermal correction to Gibbs Free Energy 0.222892 Eh
Sum of electronic and zero-point Energies -1129.180985 Eh
Sum of electronic and thermal Energies -1129.165420 Eh
Sum of electronic and thermal Enthalpies -1129.164476 Eh
Sum of electronic and thermal Free Energies -1129.223971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1763 -0.0515 0.0006 1.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2104 -111.1414 -130.0540 5.0084 0.0031 0.0005

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