GENERAL INFO

Title: 000144063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 1 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: -1413.41240688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.1491 -0.0034 0.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0070 -113.7566 -118.0715 -0.1352 -1.4877 0.3312

JOB |

Energies

Energy Value Units
SCF Done: -1413.41241315 Eh
Zero-point correction 0.260395 Eh
Thermal correction to Energy 0.276944 Eh
Thermal correction to Enthalpy 0.277888 Eh
Thermal correction to Gibbs Free Energy 0.218157 Eh
Sum of electronic and zero-point Energies -1413.152018 Eh
Sum of electronic and thermal Energies -1413.135469 Eh
Sum of electronic and thermal Enthalpies -1413.134525 Eh
Sum of electronic and thermal Free Energies -1413.194256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0134 -0.1479 -0.0074 0.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1435 -113.7610 -116.9443 0.0220 3.0088 -0.0234

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