GENERAL INFO

Title: 000082471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1184.88344435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2227 -0.0030 -0.0005 4.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9917 -84.3643 -88.3921 -0.0077 0.0025 -2.6628

JOB |

Energies

Energy Value Units
SCF Done: -1184.88339353 Eh
Zero-point correction 0.206289 Eh
Thermal correction to Energy 0.220453 Eh
Thermal correction to Enthalpy 0.221397 Eh
Thermal correction to Gibbs Free Energy 0.164954 Eh
Sum of electronic and zero-point Energies -1184.677105 Eh
Sum of electronic and thermal Energies -1184.662941 Eh
Sum of electronic and thermal Enthalpies -1184.661997 Eh
Sum of electronic and thermal Free Energies -1184.718439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2228 0.0001 0.0002 4.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9821 -84.9309 -87.8258 -0.0010 -0.0018 -3.0080

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