GENERAL INFO

Title: 000289128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10OS
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: -1126.07396797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2105 -3.0860 0.1095 3.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5672 -112.1488 -123.2488 8.6790 -0.0373 0.0489

JOB |

Energies

Energy Value Units
SCF Done: -1126.07396425 Eh
Zero-point correction 0.214158 Eh
Thermal correction to Energy 0.227993 Eh
Thermal correction to Enthalpy 0.228937 Eh
Thermal correction to Gibbs Free Energy 0.173211 Eh
Sum of electronic and zero-point Energies -1125.859807 Eh
Sum of electronic and thermal Energies -1125.845971 Eh
Sum of electronic and thermal Enthalpies -1125.845027 Eh
Sum of electronic and thermal Free Energies -1125.900753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1802 -3.0996 0.0064 3.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3084 -112.9458 -123.2361 8.4459 -0.0058 0.0145

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