GENERAL INFO

Title: 000051952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1662.34558225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4417 1.7129 -2.8318 3.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9761 -155.8316 -151.0851 -2.5376 -12.4034 2.8046

JOB |

Energies

Energy Value Units
SCF Done: -1662.34555278 Eh
Zero-point correction 0.359125 Eh
Thermal correction to Energy 0.381309 Eh
Thermal correction to Enthalpy 0.382253 Eh
Thermal correction to Gibbs Free Energy 0.302429 Eh
Sum of electronic and zero-point Energies -1661.986427 Eh
Sum of electronic and thermal Energies -1661.964244 Eh
Sum of electronic and thermal Enthalpies -1661.963300 Eh
Sum of electronic and thermal Free Energies -1662.043123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3099 -2.0552 2.6629 3.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5949 -156.5042 -149.7000 0.1056 13.1036 1.6808

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