GENERAL INFO

Title: 000078149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53332
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: -746.456538628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0211 -0.8947 -1.0876 1.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6280 -59.1240 -70.6409 -4.4899 -2.9113 -0.8542

JOB |

Energies

Energy Value Units
SCF Done: -746.456614739 Eh
Zero-point correction 0.163310 Eh
Thermal correction to Energy 0.171753 Eh
Thermal correction to Enthalpy 0.172697 Eh
Thermal correction to Gibbs Free Energy 0.129684 Eh
Sum of electronic and zero-point Energies -746.293304 Eh
Sum of electronic and thermal Energies -746.284862 Eh
Sum of electronic and thermal Enthalpies -746.283918 Eh
Sum of electronic and thermal Free Energies -746.326931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1088 0.8497 1.0363 1.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5554 -58.5164 -70.3524 3.6200 2.5245 -0.7285

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