GENERAL INFO

Title: 000155662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 6 O 4 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: -2272.57137035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -6.1474 0.0117 6.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2794 -196.2270 -193.5176 0.0644 17.8798 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -2272.57137007 Eh
Zero-point correction 0.374025 Eh
Thermal correction to Energy 0.403686 Eh
Thermal correction to Enthalpy 0.404630 Eh
Thermal correction to Gibbs Free Energy 0.311032 Eh
Sum of electronic and zero-point Energies -2272.197345 Eh
Sum of electronic and thermal Energies -2272.167684 Eh
Sum of electronic and thermal Enthalpies -2272.166740 Eh
Sum of electronic and thermal Free Energies -2272.260338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.0018 6.1474 6.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3287 -193.4682 -199.7969 17.8525 -0.0134 -0.0309

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