GENERAL INFO

Title: 000084103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2 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: -1487.34463593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1331 0.1641 -1.5819 1.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2308 -106.3042 -120.4005 6.5218 0.5825 0.4519

JOB |

Energies

Energy Value Units
SCF Done: -1487.34463259 Eh
Zero-point correction 0.241515 Eh
Thermal correction to Energy 0.260219 Eh
Thermal correction to Enthalpy 0.261164 Eh
Thermal correction to Gibbs Free Energy 0.191805 Eh
Sum of electronic and zero-point Energies -1487.103117 Eh
Sum of electronic and thermal Energies -1487.084413 Eh
Sum of electronic and thermal Enthalpies -1487.083469 Eh
Sum of electronic and thermal Free Energies -1487.152828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0832 1.2835 0.9457 1.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3874 -116.5480 -111.3304 -3.2083 5.3700 -5.1866

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