GENERAL INFO

Title: 000081801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 S 4
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: -1631.14814812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7624 1.7344 0.0042 1.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8793 -57.0943 -57.3917 -3.2654 -5.2667 3.1286

JOB |

Energies

Energy Value Units
SCF Done: -1631.14813810 Eh
Zero-point correction 0.024057 Eh
Thermal correction to Energy 0.031636 Eh
Thermal correction to Enthalpy 0.032580 Eh
Thermal correction to Gibbs Free Energy -0.009674 Eh
Sum of electronic and zero-point Energies -1631.124081 Eh
Sum of electronic and thermal Energies -1631.116502 Eh
Sum of electronic and thermal Enthalpies -1631.115558 Eh
Sum of electronic and thermal Free Energies -1631.157812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2861 -1.6549 0.8762 1.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3675 -58.4919 -59.9658 6.3240 3.2392 1.7458

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