GENERAL INFO

Title: 000182105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1332.28535098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4698 1.9094 -1.4141 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1632 -102.8147 -108.7033 1.4992 1.3601 1.9628

JOB |

Energies

Energy Value Units
SCF Done: -1332.28530925 Eh
Zero-point correction 0.228119 Eh
Thermal correction to Energy 0.243841 Eh
Thermal correction to Enthalpy 0.244785 Eh
Thermal correction to Gibbs Free Energy 0.181705 Eh
Sum of electronic and zero-point Energies -1332.057190 Eh
Sum of electronic and thermal Energies -1332.041468 Eh
Sum of electronic and thermal Enthalpies -1332.040524 Eh
Sum of electronic and thermal Free Energies -1332.103604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4241 2.3485 0.4142 2.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6832 -103.5022 -106.1573 0.3045 1.2356 -3.0163

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