GENERAL INFO

Title: 000086949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -917.466541667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0303 -0.3204 -1.2005 5.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4573 -72.0987 -76.7283 0.7415 2.9828 1.3973

JOB |

Energies

Energy Value Units
SCF Done: -917.466544809 Eh
Zero-point correction 0.229122 Eh
Thermal correction to Energy 0.241640 Eh
Thermal correction to Enthalpy 0.242584 Eh
Thermal correction to Gibbs Free Energy 0.189954 Eh
Sum of electronic and zero-point Energies -917.237423 Eh
Sum of electronic and thermal Energies -917.224905 Eh
Sum of electronic and thermal Enthalpies -917.223961 Eh
Sum of electronic and thermal Free Energies -917.276591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5521 0.2408 -1.4952 3.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9644 -72.1541 -76.6506 1.6531 2.5878 1.6403

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