GENERAL INFO

Title: 000057618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3 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: -1448.35731762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3384 0.1946 -2.4435 4.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3669 -118.5790 -111.2755 3.4351 -11.1959 3.0474

JOB |

Energies

Energy Value Units
SCF Done: -1448.35733280 Eh
Zero-point correction 0.225010 Eh
Thermal correction to Energy 0.242698 Eh
Thermal correction to Enthalpy 0.243643 Eh
Thermal correction to Gibbs Free Energy 0.176849 Eh
Sum of electronic and zero-point Energies -1448.132323 Eh
Sum of electronic and thermal Energies -1448.114634 Eh
Sum of electronic and thermal Enthalpies -1448.113690 Eh
Sum of electronic and thermal Free Energies -1448.180484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4309 -0.0845 -2.2775 4.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2531 -118.0092 -110.3580 5.1759 -10.5739 1.3969

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