GENERAL INFO

Title: 000076754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 3 S 4
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: -2528.40213373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2925 0.8428 1.5686 1.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2293 -161.8064 -185.6717 -11.3264 -3.5295 1.1944

JOB |

Energies

Energy Value Units
SCF Done: -2528.40214503 Eh
Zero-point correction 0.344561 Eh
Thermal correction to Energy 0.369591 Eh
Thermal correction to Enthalpy 0.370535 Eh
Thermal correction to Gibbs Free Energy 0.285390 Eh
Sum of electronic and zero-point Energies -2528.057584 Eh
Sum of electronic and thermal Energies -2528.032554 Eh
Sum of electronic and thermal Enthalpies -2528.031610 Eh
Sum of electronic and thermal Free Energies -2528.116755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8568 0.5770 -1.4793 1.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2115 -179.5075 -186.3595 -5.6140 1.5880 -1.9341

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