GENERAL INFO

Title: 000138113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -670.323183719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6578 -0.6948 -0.0003 0.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4505 -54.7436 -59.9073 -0.9774 -0.0011 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -670.323195454 Eh
Zero-point correction 0.148238 Eh
Thermal correction to Energy 0.156034 Eh
Thermal correction to Enthalpy 0.156978 Eh
Thermal correction to Gibbs Free Energy 0.116038 Eh
Sum of electronic and zero-point Energies -670.174957 Eh
Sum of electronic and thermal Energies -670.167161 Eh
Sum of electronic and thermal Enthalpies -670.166217 Eh
Sum of electronic and thermal Free Energies -670.207158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7240 0.6250 0.0003 0.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6269 -54.2805 -59.9074 1.2293 0.0009 0.0019

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