GENERAL INFO

Title: 000187718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1416.98929277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4692 2.4019 0.5953 2.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6618 -129.6517 -142.3335 6.2228 3.3044 -7.4186

JOB |

Energies

Energy Value Units
SCF Done: -1416.98928743 Eh
Zero-point correction 0.391524 Eh
Thermal correction to Energy 0.414498 Eh
Thermal correction to Enthalpy 0.415442 Eh
Thermal correction to Gibbs Free Energy 0.336567 Eh
Sum of electronic and zero-point Energies -1416.597763 Eh
Sum of electronic and thermal Energies -1416.574789 Eh
Sum of electronic and thermal Enthalpies -1416.573845 Eh
Sum of electronic and thermal Free Energies -1416.652721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1978 -1.5079 -1.2529 1.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2848 -127.4234 -145.4475 -3.1485 -4.1126 -3.1167

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