GENERAL INFO

Title: 000042947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 6 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: -2206.57643053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2595 -1.9688 -1.0042 3.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7640 -204.0947 -202.6694 12.6607 10.2242 -5.5026

JOB |

Energies

Energy Value Units
SCF Done: -2206.57627179 Eh
Zero-point correction 0.402034 Eh
Thermal correction to Energy 0.432186 Eh
Thermal correction to Enthalpy 0.433130 Eh
Thermal correction to Gibbs Free Energy 0.335907 Eh
Sum of electronic and zero-point Energies -2206.174238 Eh
Sum of electronic and thermal Energies -2206.144086 Eh
Sum of electronic and thermal Enthalpies -2206.143142 Eh
Sum of electronic and thermal Free Energies -2206.240365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4142 0.5665 -1.9580 3.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8300 -198.1666 -208.4612 -4.8290 -13.4939 3.7983

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