GENERAL INFO

Title: 000140512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: 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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1591.87723385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8728 -50.8732 -55.7084 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1591.87727613 Eh
Zero-point correction 0.004051 Eh
Thermal correction to Energy 0.009492 Eh
Thermal correction to Enthalpy 0.010436 Eh
Thermal correction to Gibbs Free Energy -0.025619 Eh
Sum of electronic and zero-point Energies -1591.873225 Eh
Sum of electronic and thermal Energies -1591.867784 Eh
Sum of electronic and thermal Enthalpies -1591.866840 Eh
Sum of electronic and thermal Free Energies -1591.902895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8727 -50.8724 -55.7083 0.0000 0.0000 0.0000

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