GENERAL INFO

Title: 000180915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 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: -1847.22302420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1535 0.2554 4.6651 4.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6326 -157.7898 -157.6958 3.9969 -0.3795 -16.5701

JOB |

Energies

Energy Value Units
SCF Done: -1847.22300807 Eh
Zero-point correction 0.317796 Eh
Thermal correction to Energy 0.341764 Eh
Thermal correction to Enthalpy 0.342708 Eh
Thermal correction to Gibbs Free Energy 0.261408 Eh
Sum of electronic and zero-point Energies -1846.905212 Eh
Sum of electronic and thermal Energies -1846.881244 Eh
Sum of electronic and thermal Enthalpies -1846.880300 Eh
Sum of electronic and thermal Free Energies -1846.961600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3260 -0.2710 -4.2047 4.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6259 -156.0988 -172.4742 0.0044 8.4287 -1.9480

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