GENERAL INFO

Title: 000125875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -1522.82652468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6455 -2.9392 -1.3446 3.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1113 -123.5688 -115.2298 -8.8949 7.1204 -2.1868

JOB |

Energies

Energy Value Units
SCF Done: -1522.82649492 Eh
Zero-point correction 0.274810 Eh
Thermal correction to Energy 0.293254 Eh
Thermal correction to Enthalpy 0.294198 Eh
Thermal correction to Gibbs Free Energy 0.226778 Eh
Sum of electronic and zero-point Energies -1522.551685 Eh
Sum of electronic and thermal Energies -1522.533241 Eh
Sum of electronic and thermal Enthalpies -1522.532297 Eh
Sum of electronic and thermal Free Energies -1522.599717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1992 -2.1601 1.9109 3.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1572 -119.1688 -118.8217 9.5117 6.8288 2.2623

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