GENERAL INFO

Title: 000223154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20S2
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: -1607.06987817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.3909 -1.7804 2.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9815 -143.5453 -140.9565 0.0006 -0.0001 7.8244

JOB |

Energies

Energy Value Units
SCF Done: -1607.06987500 Eh
Zero-point correction 0.342792 Eh
Thermal correction to Energy 0.364616 Eh
Thermal correction to Enthalpy 0.365561 Eh
Thermal correction to Gibbs Free Energy 0.285347 Eh
Sum of electronic and zero-point Energies -1606.727083 Eh
Sum of electronic and thermal Energies -1606.705259 Eh
Sum of electronic and thermal Enthalpies -1606.704314 Eh
Sum of electronic and thermal Free Energies -1606.784528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4020 1.7654 2.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9814 -143.1583 -140.8636 -0.0002 0.0003 -7.6328

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