GENERAL INFO

Title: 000220246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O2S
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: -1086.76544572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9773 5.9610 -3.0138 6.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5007 -118.0564 -101.5399 10.1675 -7.7230 6.6748

JOB |

Energies

Energy Value Units
SCF Done: -1086.76543683 Eh
Zero-point correction 0.194690 Eh
Thermal correction to Energy 0.210232 Eh
Thermal correction to Enthalpy 0.211177 Eh
Thermal correction to Gibbs Free Energy 0.147757 Eh
Sum of electronic and zero-point Energies -1086.570747 Eh
Sum of electronic and thermal Energies -1086.555204 Eh
Sum of electronic and thermal Enthalpies -1086.554260 Eh
Sum of electronic and thermal Free Energies -1086.617680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1694 -6.4991 1.2579 6.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5184 -115.5081 -101.5422 12.6124 -1.3127 6.2863

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