GENERAL INFO

Title: 000090226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 S 3
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: -1466.30549087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0591 0.0001 0.7285 4.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5277 -83.7678 -82.1516 0.0004 1.0510 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1466.30548224 Eh
Zero-point correction 0.157470 Eh
Thermal correction to Energy 0.166664 Eh
Thermal correction to Enthalpy 0.167608 Eh
Thermal correction to Gibbs Free Energy 0.122639 Eh
Sum of electronic and zero-point Energies -1466.148012 Eh
Sum of electronic and thermal Energies -1466.138818 Eh
Sum of electronic and thermal Enthalpies -1466.137874 Eh
Sum of electronic and thermal Free Energies -1466.182843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0482 0.0000 -0.7872 4.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0973 -83.7679 -82.1602 -0.0001 -0.6278 0.0000

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