GENERAL INFO

Title: 000265784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166340
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: -1086.84796561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 5.1413 -4.2206 6.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5910 -104.2071 -116.9665 0.0008 -0.0005 9.6018

JOB |

Energies

Energy Value Units
SCF Done: -1086.84796206 Eh
Zero-point correction 0.197968 Eh
Thermal correction to Energy 0.211544 Eh
Thermal correction to Enthalpy 0.212488 Eh
Thermal correction to Gibbs Free Energy 0.158075 Eh
Sum of electronic and zero-point Energies -1086.649994 Eh
Sum of electronic and thermal Energies -1086.636418 Eh
Sum of electronic and thermal Enthalpies -1086.635474 Eh
Sum of electronic and thermal Free Energies -1086.689887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.2062 -4.1403 6.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5909 -103.1245 -116.1264 0.0000 0.0000 8.9058

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