GENERAL INFO

Title: 000248338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2S
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: -972.384123481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2835 -1.8860 -0.4079 2.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8616 -93.0664 -99.7823 9.8237 1.3279 0.7704

JOB |

Energies

Energy Value Units
SCF Done: -972.384093960 Eh
Zero-point correction 0.233029 Eh
Thermal correction to Energy 0.247414 Eh
Thermal correction to Enthalpy 0.248359 Eh
Thermal correction to Gibbs Free Energy 0.189330 Eh
Sum of electronic and zero-point Energies -972.151065 Eh
Sum of electronic and thermal Energies -972.136679 Eh
Sum of electronic and thermal Enthalpies -972.135735 Eh
Sum of electronic and thermal Free Energies -972.194764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2851 -1.9197 -0.1866 2.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7483 -93.2259 -99.8413 10.6518 -0.1892 -0.1471

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