GENERAL INFO

Title: 000138818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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: -836.383408131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7141 -1.8059 -1.4616 2.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5233 -33.1296 -33.8221 -2.9594 -0.2447 -1.5459

JOB |

Energies

Energy Value Units
SCF Done: -836.383399915 Eh
Zero-point correction 0.043961 Eh
Thermal correction to Energy 0.049047 Eh
Thermal correction to Enthalpy 0.049992 Eh
Thermal correction to Gibbs Free Energy 0.015596 Eh
Sum of electronic and zero-point Energies -836.339439 Eh
Sum of electronic and thermal Energies -836.334353 Eh
Sum of electronic and thermal Enthalpies -836.333408 Eh
Sum of electronic and thermal Free Energies -836.367803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6644 1.6970 1.6083 2.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3372 -32.8764 -33.7962 3.1829 0.2118 -1.0314

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