GENERAL INFO

Title: 000209210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 2 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: -1675.08439577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2937 5.4011 4.8941 7.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3434 -140.3971 -144.0338 10.0226 11.0045 -11.3740

JOB |

Energies

Energy Value Units
SCF Done: -1675.08436670 Eh
Zero-point correction 0.304477 Eh
Thermal correction to Energy 0.327346 Eh
Thermal correction to Enthalpy 0.328291 Eh
Thermal correction to Gibbs Free Energy 0.247977 Eh
Sum of electronic and zero-point Energies -1674.779890 Eh
Sum of electronic and thermal Energies -1674.757020 Eh
Sum of electronic and thermal Enthalpies -1674.756076 Eh
Sum of electronic and thermal Free Energies -1674.836390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4120 0.9198 4.9661 7.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4877 -136.0821 -141.7053 -11.5163 10.7694 3.0842

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