GENERAL INFO

Title: 000038455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1673.12445330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9570 -0.6826 2.0436 2.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1050 -124.5145 -144.6788 -6.3913 -13.0428 2.5857

JOB |

Energies

Energy Value Units
SCF Done: -1673.12450329 Eh
Zero-point correction 0.282426 Eh
Thermal correction to Energy 0.302701 Eh
Thermal correction to Enthalpy 0.303646 Eh
Thermal correction to Gibbs Free Energy 0.234242 Eh
Sum of electronic and zero-point Energies -1672.842077 Eh
Sum of electronic and thermal Energies -1672.821802 Eh
Sum of electronic and thermal Enthalpies -1672.820858 Eh
Sum of electronic and thermal Free Energies -1672.890261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0260 -0.0492 -2.0895 2.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7880 -125.5786 -143.6075 10.7549 -10.1944 2.9871

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