GENERAL INFO

Title: 000080549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 S 2
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: -1008.23163408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5216 0.0001 -1.7420 2.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9161 -62.2204 -58.4411 0.0000 -1.7323 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1008.23156268 Eh
Zero-point correction 0.128794 Eh
Thermal correction to Energy 0.136235 Eh
Thermal correction to Enthalpy 0.137179 Eh
Thermal correction to Gibbs Free Energy 0.096777 Eh
Sum of electronic and zero-point Energies -1008.102768 Eh
Sum of electronic and thermal Energies -1008.095327 Eh
Sum of electronic and thermal Enthalpies -1008.094383 Eh
Sum of electronic and thermal Free Energies -1008.134785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8052 0.0000 1.4456 2.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5946 -62.2204 -57.7430 -0.0001 -2.4143 0.0000

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