GENERAL INFO

Title: 000115703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 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: -1506.49639582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1527 1.1372 -0.8225 2.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7181 -120.1731 -129.9628 -4.7812 6.9017 -5.4572

JOB |

Energies

Energy Value Units
SCF Done: -1506.49639173 Eh
Zero-point correction 0.267322 Eh
Thermal correction to Energy 0.285758 Eh
Thermal correction to Enthalpy 0.286702 Eh
Thermal correction to Gibbs Free Energy 0.217738 Eh
Sum of electronic and zero-point Energies -1506.229070 Eh
Sum of electronic and thermal Energies -1506.210633 Eh
Sum of electronic and thermal Enthalpies -1506.209689 Eh
Sum of electronic and thermal Free Energies -1506.278654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1600 1.2336 -0.6444 2.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0304 -118.9691 -131.3946 -6.2553 6.4120 -3.0363

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