GENERAL INFO

Title: 000037543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25433
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: -1052.13447314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2561 -0.6910 0.0003 0.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9200 -99.6543 -119.8360 0.6386 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1052.13447601 Eh
Zero-point correction 0.231685 Eh
Thermal correction to Energy 0.245506 Eh
Thermal correction to Enthalpy 0.246450 Eh
Thermal correction to Gibbs Free Energy 0.191309 Eh
Sum of electronic and zero-point Energies -1051.902791 Eh
Sum of electronic and thermal Energies -1051.888970 Eh
Sum of electronic and thermal Enthalpies -1051.888026 Eh
Sum of electronic and thermal Free Energies -1051.943167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 0.7005 0.0003 0.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0542 -99.3840 -119.8357 0.8664 0.0005 0.0002

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