GENERAL INFO

Title: 000184444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1486.13409908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6136 -2.4183 -0.1386 3.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9253 -117.2387 -123.1554 8.9902 0.1174 0.1837

JOB |

Energies

Energy Value Units
SCF Done: -1486.13411014 Eh
Zero-point correction 0.217207 Eh
Thermal correction to Energy 0.236213 Eh
Thermal correction to Enthalpy 0.237157 Eh
Thermal correction to Gibbs Free Energy 0.165921 Eh
Sum of electronic and zero-point Energies -1485.916904 Eh
Sum of electronic and thermal Energies -1485.897898 Eh
Sum of electronic and thermal Enthalpies -1485.896953 Eh
Sum of electronic and thermal Free Energies -1485.968189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6502 -2.3820 -0.0074 3.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7468 -116.8281 -123.1615 -9.3686 -0.0145 -0.0293

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