GENERAL INFO

Title: 000232498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NS2
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: -1238.95348506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4873 -0.0165 -0.3284 1.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1182 -85.7484 -90.9072 1.5738 2.0888 -5.6965

JOB |

Energies

Energy Value Units
SCF Done: -1238.95342990 Eh
Zero-point correction 0.203981 Eh
Thermal correction to Energy 0.218892 Eh
Thermal correction to Enthalpy 0.219837 Eh
Thermal correction to Gibbs Free Energy 0.159093 Eh
Sum of electronic and zero-point Energies -1238.749449 Eh
Sum of electronic and thermal Energies -1238.734538 Eh
Sum of electronic and thermal Enthalpies -1238.733593 Eh
Sum of electronic and thermal Free Energies -1238.794337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4690 -0.3398 -0.2120 1.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9008 -82.5295 -94.4409 0.0923 -0.9902 2.6351

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