GENERAL INFO

Title: 000140075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -955.163088804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4143 -0.8627 -2.2535 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6380 -89.1098 -94.1911 0.5497 -5.6256 1.5978

JOB |

Energies

Energy Value Units
SCF Done: -955.163055634 Eh
Zero-point correction 0.222236 Eh
Thermal correction to Energy 0.236575 Eh
Thermal correction to Enthalpy 0.237519 Eh
Thermal correction to Gibbs Free Energy 0.178308 Eh
Sum of electronic and zero-point Energies -954.940820 Eh
Sum of electronic and thermal Energies -954.926481 Eh
Sum of electronic and thermal Enthalpies -954.925537 Eh
Sum of electronic and thermal Free Energies -954.984748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5386 -1.2963 2.0062 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8566 -93.8445 -88.4680 -4.6945 3.0488 1.3318

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