GENERAL INFO

Title: 000114548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 3 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: -1751.43205902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8115 4.1398 -2.1481 6.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3018 -149.8490 -146.7947 9.0445 27.1075 -2.3540

JOB |

Energies

Energy Value Units
SCF Done: -1751.43197116 Eh
Zero-point correction 0.334822 Eh
Thermal correction to Energy 0.358417 Eh
Thermal correction to Enthalpy 0.359361 Eh
Thermal correction to Gibbs Free Energy 0.278189 Eh
Sum of electronic and zero-point Energies -1751.097150 Eh
Sum of electronic and thermal Energies -1751.073554 Eh
Sum of electronic and thermal Enthalpies -1751.072610 Eh
Sum of electronic and thermal Free Energies -1751.153782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7423 3.7137 2.9367 6.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7476 -150.1501 -146.4100 -14.0118 24.7886 0.8725

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