GENERAL INFO

Title: 000150058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 S 1
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: -1052.13233800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2256 -1.5442 0.0002 1.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4075 -99.7268 -119.8607 1.7990 0.0004 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1052.13232504 Eh
Zero-point correction 0.231965 Eh
Thermal correction to Energy 0.245634 Eh
Thermal correction to Enthalpy 0.246579 Eh
Thermal correction to Gibbs Free Energy 0.191897 Eh
Sum of electronic and zero-point Energies -1051.900360 Eh
Sum of electronic and thermal Energies -1051.886691 Eh
Sum of electronic and thermal Enthalpies -1051.885746 Eh
Sum of electronic and thermal Free Energies -1051.940428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3145 1.5282 0.0002 1.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5706 -99.1704 -119.8602 1.9057 -0.0005 0.0019

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