GENERAL INFO

Title: 000130076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -933.122554625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2702 0.8992 1.1530 1.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6162 -84.5533 -90.9744 -2.0465 -0.3811 4.0538

JOB |

Energies

Energy Value Units
SCF Done: -933.122587313 Eh
Zero-point correction 0.204183 Eh
Thermal correction to Energy 0.217448 Eh
Thermal correction to Enthalpy 0.218392 Eh
Thermal correction to Gibbs Free Energy 0.163997 Eh
Sum of electronic and zero-point Energies -932.918404 Eh
Sum of electronic and thermal Energies -932.905139 Eh
Sum of electronic and thermal Enthalpies -932.904195 Eh
Sum of electronic and thermal Free Energies -932.958590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2640 1.1908 -0.8506 1.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3240 -83.1462 -92.8284 2.2105 -0.7938 -1.4772

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