GENERAL INFO

Title: 000103134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 N 2 O 3 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: -2093.98558618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8288 -3.5611 -0.8110 7.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1188 -182.3763 -213.8560 15.7434 -8.5071 0.8358

JOB |

Energies

Energy Value Units
SCF Done: -2093.98559738 Eh
Zero-point correction 0.384984 Eh
Thermal correction to Energy 0.414749 Eh
Thermal correction to Enthalpy 0.415693 Eh
Thermal correction to Gibbs Free Energy 0.322170 Eh
Sum of electronic and zero-point Energies -2093.600614 Eh
Sum of electronic and thermal Energies -2093.570848 Eh
Sum of electronic and thermal Enthalpies -2093.569904 Eh
Sum of electronic and thermal Free Energies -2093.663427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9302 3.3565 0.8239 7.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2533 -180.5410 -213.9169 -13.5210 8.6000 0.6409

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