GENERAL INFO

Title: 000100772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 2 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: -1164.31082602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0818 5.1386 0.0013 5.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8113 -127.3766 -113.7321 -15.2670 -0.0011 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -1164.31082682 Eh
Zero-point correction 0.231844 Eh
Thermal correction to Energy 0.247205 Eh
Thermal correction to Enthalpy 0.248149 Eh
Thermal correction to Gibbs Free Energy 0.188542 Eh
Sum of electronic and zero-point Energies -1164.078982 Eh
Sum of electronic and thermal Energies -1164.063622 Eh
Sum of electronic and thermal Enthalpies -1164.062678 Eh
Sum of electronic and thermal Free Energies -1164.122285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0614 -5.1389 0.0051 5.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6814 -128.5464 -113.7322 14.6913 -0.0124 0.0396

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