GENERAL INFO

Title: 000286189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4O2S3
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: -2415.55945486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 9.7178 -0.0873 9.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2783 -230.1222 -215.2334 -0.4156 -45.0725 0.1295

JOB |

Energies

Energy Value Units
SCF Done: -2415.55935970 Eh
Zero-point correction 0.441732 Eh
Thermal correction to Energy 0.475541 Eh
Thermal correction to Enthalpy 0.476486 Eh
Thermal correction to Gibbs Free Energy 0.370212 Eh
Sum of electronic and zero-point Energies -2415.117628 Eh
Sum of electronic and thermal Energies -2415.083818 Eh
Sum of electronic and thermal Enthalpies -2415.082874 Eh
Sum of electronic and thermal Free Energies -2415.189148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0055 -9.7188 9.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8965 -202.6089 -227.1800 -49.2671 -0.0227 0.0181

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