GENERAL INFO

Title: 000263909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O6S2
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: -2132.50771325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6630 -2.2376 6.8287 8.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6472 -213.5750 -201.0821 -27.8352 -2.0503 10.0141

JOB |

Energies

Energy Value Units
SCF Done: -2132.50752253 Eh
Zero-point correction 0.433117 Eh
Thermal correction to Energy 0.464468 Eh
Thermal correction to Enthalpy 0.465412 Eh
Thermal correction to Gibbs Free Energy 0.365670 Eh
Sum of electronic and zero-point Energies -2132.074405 Eh
Sum of electronic and thermal Energies -2132.043055 Eh
Sum of electronic and thermal Enthalpies -2132.042111 Eh
Sum of electronic and thermal Free Energies -2132.141852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4967 3.3623 -5.6441 8.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4706 -203.9123 -199.1339 36.4383 8.7506 3.8272

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