GENERAL INFO

Title: 000142035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -746.429927882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 -1.4616 -0.7759 1.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1083 -60.5097 -73.1754 -6.4361 -2.7153 -0.4147

JOB |

Energies

Energy Value Units
SCF Done: -746.429921773 Eh
Zero-point correction 0.159520 Eh
Thermal correction to Energy 0.169832 Eh
Thermal correction to Enthalpy 0.170776 Eh
Thermal correction to Gibbs Free Energy 0.122008 Eh
Sum of electronic and zero-point Energies -746.270402 Eh
Sum of electronic and thermal Energies -746.260090 Eh
Sum of electronic and thermal Enthalpies -746.259146 Eh
Sum of electronic and thermal Free Energies -746.307914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4330 1.4989 0.7176 1.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7732 -60.3960 -73.0045 5.8351 2.3354 -0.8007

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