GENERAL INFO

Title: 000128595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65991
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: -933.102905226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5923 0.5920 -0.2592 0.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6517 -86.0707 -93.2947 5.0679 -0.5728 -0.8698

JOB |

Energies

Energy Value Units
SCF Done: -933.102873896 Eh
Zero-point correction 0.205267 Eh
Thermal correction to Energy 0.218210 Eh
Thermal correction to Enthalpy 0.219154 Eh
Thermal correction to Gibbs Free Energy 0.164621 Eh
Sum of electronic and zero-point Energies -932.897607 Eh
Sum of electronic and thermal Energies -932.884664 Eh
Sum of electronic and thermal Enthalpies -932.883720 Eh
Sum of electronic and thermal Free Energies -932.938253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6144 -0.5570 0.2844 0.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3296 -85.9818 -93.1691 -5.6388 0.8824 -1.2293

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