GENERAL INFO

Title: 000272784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2S
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: -1088.21105250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1220 -0.4663 2.3478 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3792 -100.1091 -107.5650 -5.4103 -0.7087 -0.6381

JOB |

Energies

Energy Value Units
SCF Done: -1088.21105220 Eh
Zero-point correction 0.217364 Eh
Thermal correction to Energy 0.232515 Eh
Thermal correction to Enthalpy 0.233460 Eh
Thermal correction to Gibbs Free Energy 0.174072 Eh
Sum of electronic and zero-point Energies -1087.993688 Eh
Sum of electronic and thermal Energies -1087.978537 Eh
Sum of electronic and thermal Enthalpies -1087.977593 Eh
Sum of electronic and thermal Free Energies -1088.036980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3442 -1.4768 1.8561 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3829 -104.9980 -101.2442 -3.1926 -4.2712 2.8105

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