GENERAL INFO

Title: 000206805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N2S
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: -970.373661462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8967 -3.5587 0.0008 3.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4277 -72.3990 -95.3656 -6.4632 -0.0001 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -970.373661803 Eh
Zero-point correction 0.201556 Eh
Thermal correction to Energy 0.213326 Eh
Thermal correction to Enthalpy 0.214270 Eh
Thermal correction to Gibbs Free Energy 0.163703 Eh
Sum of electronic and zero-point Energies -970.172106 Eh
Sum of electronic and thermal Energies -970.160336 Eh
Sum of electronic and thermal Enthalpies -970.159392 Eh
Sum of electronic and thermal Free Energies -970.209959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7134 4.0612 0.0001 4.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4726 -71.6186 -95.3656 -6.3539 0.0003 0.0007

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