GENERAL INFO

Title: 000238608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145365
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: -1088.22452371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2948 -2.1009 1.8218 2.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7358 -99.4569 -108.1860 -0.1265 0.1682 2.2611

JOB |

Energies

Energy Value Units
SCF Done: -1088.22453306 Eh
Zero-point correction 0.220138 Eh
Thermal correction to Energy 0.235573 Eh
Thermal correction to Enthalpy 0.236517 Eh
Thermal correction to Gibbs Free Energy 0.173325 Eh
Sum of electronic and zero-point Energies -1088.004395 Eh
Sum of electronic and thermal Energies -1087.988960 Eh
Sum of electronic and thermal Enthalpies -1087.988016 Eh
Sum of electronic and thermal Free Energies -1088.051208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5887 2.4049 1.2998 2.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7583 -100.0371 -106.4497 0.1202 0.8580 -3.2704

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