GENERAL INFO

Title: 000042621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 1 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: -1090.35281321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7478 0.6313 -0.4234 1.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8714 -101.2458 -107.9125 10.8031 -5.6815 1.4811

JOB |

Energies

Energy Value Units
SCF Done: -1090.35287638 Eh
Zero-point correction 0.251598 Eh
Thermal correction to Energy 0.266823 Eh
Thermal correction to Enthalpy 0.267767 Eh
Thermal correction to Gibbs Free Energy 0.208028 Eh
Sum of electronic and zero-point Energies -1090.101279 Eh
Sum of electronic and thermal Energies -1090.086053 Eh
Sum of electronic and thermal Enthalpies -1090.085109 Eh
Sum of electronic and thermal Free Energies -1090.144848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 1.0065 0.3517 1.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6967 -93.0990 -110.5486 3.6940 -5.4877 3.3373

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