GENERAL INFO

Title: 000244691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12OS
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: -1089.19065692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0150 3.4516 1.1880 3.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4711 -117.7235 -113.0029 -7.8137 -3.1965 3.3710

JOB |

Energies

Energy Value Units
SCF Done: -1089.19068417 Eh
Zero-point correction 0.227988 Eh
Thermal correction to Energy 0.243206 Eh
Thermal correction to Enthalpy 0.244150 Eh
Thermal correction to Gibbs Free Energy 0.184369 Eh
Sum of electronic and zero-point Energies -1088.962696 Eh
Sum of electronic and thermal Energies -1088.947478 Eh
Sum of electronic and thermal Enthalpies -1088.946534 Eh
Sum of electronic and thermal Free Energies -1089.006315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0282 -3.6322 -0.3216 3.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4337 -114.9006 -116.3242 -8.4739 -0.4328 -4.1285

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