GENERAL INFO

Title: 000079844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -989.795308768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3385 -1.2291 1.3943 1.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0234 -55.6118 -58.5626 -0.2115 2.3223 2.2537

JOB |

Energies

Energy Value Units
SCF Done: -989.795298055 Eh
Zero-point correction 0.093465 Eh
Thermal correction to Energy 0.101225 Eh
Thermal correction to Enthalpy 0.102170 Eh
Thermal correction to Gibbs Free Energy 0.060015 Eh
Sum of electronic and zero-point Energies -989.701833 Eh
Sum of electronic and thermal Energies -989.694073 Eh
Sum of electronic and thermal Enthalpies -989.693128 Eh
Sum of electronic and thermal Free Energies -989.735283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4088 0.3449 1.8121 1.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1522 -54.2394 -59.4771 1.4990 -2.1279 0.1811

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