GENERAL INFO

Title: 000149776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 4 O 3 S 1
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: -1689.95981006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3743 -4.6109 -2.4030 5.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3453 -180.2368 -176.2468 23.0976 6.8743 3.4184

JOB |

Energies

Energy Value Units
SCF Done: -1689.95977225 Eh
Zero-point correction 0.353170 Eh
Thermal correction to Energy 0.380984 Eh
Thermal correction to Enthalpy 0.381928 Eh
Thermal correction to Gibbs Free Energy 0.292441 Eh
Sum of electronic and zero-point Energies -1689.606603 Eh
Sum of electronic and thermal Energies -1689.578788 Eh
Sum of electronic and thermal Enthalpies -1689.577844 Eh
Sum of electronic and thermal Free Energies -1689.667331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2753 -4.8443 0.5325 5.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0151 -187.7004 -180.2684 -37.8426 -7.3901 -7.9342

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