GENERAL INFO

Title: 000110435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1638.42697994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6666 -3.7375 -0.0011 3.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1494 -140.5711 -145.9331 2.7941 0.0044 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1638.42696316 Eh
Zero-point correction 0.243132 Eh
Thermal correction to Energy 0.261736 Eh
Thermal correction to Enthalpy 0.262680 Eh
Thermal correction to Gibbs Free Energy 0.196034 Eh
Sum of electronic and zero-point Energies -1638.183831 Eh
Sum of electronic and thermal Energies -1638.165227 Eh
Sum of electronic and thermal Enthalpies -1638.164283 Eh
Sum of electronic and thermal Free Energies -1638.230930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5712 -3.7534 0.0011 3.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0527 -141.4091 -145.9328 -1.7116 0.0040 0.0010

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