GENERAL INFO

Title: 000250176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O3S2
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: -1671.76523584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6411 2.4184 -2.6558 3.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6418 -132.2334 -145.5251 19.2491 -15.0707 4.7255

JOB |

Energies

Energy Value Units
SCF Done: -1671.76523146 Eh
Zero-point correction 0.255196 Eh
Thermal correction to Energy 0.276362 Eh
Thermal correction to Enthalpy 0.277306 Eh
Thermal correction to Gibbs Free Energy 0.201376 Eh
Sum of electronic and zero-point Energies -1671.510036 Eh
Sum of electronic and thermal Energies -1671.488870 Eh
Sum of electronic and thermal Enthalpies -1671.487925 Eh
Sum of electronic and thermal Free Energies -1671.563856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6750 2.5056 -2.5515 3.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4822 -131.8136 -145.0886 19.2684 -16.4308 4.2986

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