GENERAL INFO

Title: 000289135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183620
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: -1126.06857859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2761 2.5011 0.0485 2.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3789 -109.0270 -123.2720 -1.7553 0.5506 0.4054

JOB |

Energies

Energy Value Units
SCF Done: -1126.06854945 Eh
Zero-point correction 0.214141 Eh
Thermal correction to Energy 0.227973 Eh
Thermal correction to Enthalpy 0.228918 Eh
Thermal correction to Gibbs Free Energy 0.172690 Eh
Sum of electronic and zero-point Energies -1125.854409 Eh
Sum of electronic and thermal Energies -1125.840576 Eh
Sum of electronic and thermal Enthalpies -1125.839632 Eh
Sum of electronic and thermal Free Energies -1125.895860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3554 2.4915 -0.0222 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5746 -109.3609 -123.2926 2.7098 0.0137 0.0479

Report data Creative Commons License
This HTML file Creative Commons License