GENERAL INFO

Title: 000296475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3S2
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: -1675.53101263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6307 -2.0282 -2.8068 3.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4949 -137.4465 -137.2946 21.3396 -1.6423 -2.6560

JOB |

Energies

Energy Value Units
SCF Done: -1675.53095993 Eh
Zero-point correction 0.322757 Eh
Thermal correction to Energy 0.347005 Eh
Thermal correction to Enthalpy 0.347949 Eh
Thermal correction to Gibbs Free Energy 0.264524 Eh
Sum of electronic and zero-point Energies -1675.208202 Eh
Sum of electronic and thermal Energies -1675.183955 Eh
Sum of electronic and thermal Enthalpies -1675.183011 Eh
Sum of electronic and thermal Free Energies -1675.266436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2192 -0.9869 3.1516 3.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0305 -147.6507 -137.2379 -16.8762 0.5762 3.0823

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