GENERAL INFO

Title: 000154297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 2 S 2
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: -1407.60557451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8262 -0.3560 -1.1211 6.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2374 -95.2125 -105.9848 0.9868 3.7947 -0.3415

JOB |

Energies

Energy Value Units
SCF Done: -1407.60557987 Eh
Zero-point correction 0.228194 Eh
Thermal correction to Energy 0.244816 Eh
Thermal correction to Enthalpy 0.245761 Eh
Thermal correction to Gibbs Free Energy 0.182296 Eh
Sum of electronic and zero-point Energies -1407.377386 Eh
Sum of electronic and thermal Energies -1407.360763 Eh
Sum of electronic and thermal Enthalpies -1407.359819 Eh
Sum of electronic and thermal Free Energies -1407.423284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3412 0.0267 -0.6030 6.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3313 -95.2308 -106.4135 2.6254 2.6258 -1.0416

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