GENERAL INFO

Title: 000190469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 4 O 2 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: -1731.42774761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0624 4.1876 -2.2152 4.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7331 -198.6800 -167.4154 -19.2375 2.8188 -16.3885

JOB |

Energies

Energy Value Units
SCF Done: -1731.42760243 Eh
Zero-point correction 0.414143 Eh
Thermal correction to Energy 0.443030 Eh
Thermal correction to Enthalpy 0.443974 Eh
Thermal correction to Gibbs Free Energy 0.351009 Eh
Sum of electronic and zero-point Energies -1731.013459 Eh
Sum of electronic and thermal Energies -1730.984572 Eh
Sum of electronic and thermal Enthalpies -1730.983628 Eh
Sum of electronic and thermal Free Energies -1731.076593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3944 -4.5007 -0.4981 4.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3899 -164.9749 -189.0189 9.0686 11.1691 -13.4822

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