GENERAL INFO

Title: 000286036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4O4S3
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: -2563.42747811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 -2.1684 7.0231 7.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5876 -251.2740 -215.3795 0.0769 0.0124 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -2563.42736358 Eh
Zero-point correction 0.410673 Eh
Thermal correction to Energy 0.442188 Eh
Thermal correction to Enthalpy 0.443132 Eh
Thermal correction to Gibbs Free Energy 0.342703 Eh
Sum of electronic and zero-point Energies -2563.016691 Eh
Sum of electronic and thermal Energies -2562.985176 Eh
Sum of electronic and thermal Enthalpies -2562.984232 Eh
Sum of electronic and thermal Free Energies -2563.084660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 -3.1197 6.6559 7.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5910 -233.5200 -230.1078 0.0191 0.0123 -19.8499

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