GENERAL INFO

Title: 000079180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51564
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: -746.416926981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5142 -1.0929 -1.3385 1.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7619 -63.1545 -71.0737 -1.2405 0.0527 -3.6998

JOB |

Energies

Energy Value Units
SCF Done: -746.416936460 Eh
Zero-point correction 0.159480 Eh
Thermal correction to Energy 0.169620 Eh
Thermal correction to Enthalpy 0.170564 Eh
Thermal correction to Gibbs Free Energy 0.121846 Eh
Sum of electronic and zero-point Energies -746.257456 Eh
Sum of electronic and thermal Energies -746.247316 Eh
Sum of electronic and thermal Enthalpies -746.246372 Eh
Sum of electronic and thermal Free Energies -746.295091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5179 1.1183 1.3160 1.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5747 -63.0894 -70.7991 0.9922 -0.4066 -3.7168

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