GENERAL INFO

Title: 000178679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 1 S 3
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: -2032.53242515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8800 -2.5682 -1.0890 4.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2422 -151.8786 -155.0565 15.5399 10.3527 0.6183

JOB |

Energies

Energy Value Units
SCF Done: -2032.53238782 Eh
Zero-point correction 0.245498 Eh
Thermal correction to Energy 0.266524 Eh
Thermal correction to Enthalpy 0.267469 Eh
Thermal correction to Gibbs Free Energy 0.190770 Eh
Sum of electronic and zero-point Energies -2032.286889 Eh
Sum of electronic and thermal Energies -2032.265863 Eh
Sum of electronic and thermal Enthalpies -2032.264919 Eh
Sum of electronic and thermal Free Energies -2032.341618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1501 2.3689 -0.0753 4.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8872 -145.5291 -155.0593 15.9057 -3.5042 0.0568

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