GENERAL INFO

Title: 000276407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NOS2
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: -1159.52052557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2476 1.6883 -0.2294 2.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4340 -91.7919 -73.1464 1.2285 0.6542 1.2528

JOB |

Energies

Energy Value Units
SCF Done: -1159.52053809 Eh
Zero-point correction 0.144708 Eh
Thermal correction to Energy 0.155153 Eh
Thermal correction to Enthalpy 0.156097 Eh
Thermal correction to Gibbs Free Energy 0.107998 Eh
Sum of electronic and zero-point Energies -1159.375830 Eh
Sum of electronic and thermal Energies -1159.365385 Eh
Sum of electronic and thermal Enthalpies -1159.364441 Eh
Sum of electronic and thermal Free Energies -1159.412540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1026 1.8760 -0.1182 2.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1002 -90.0182 -73.0523 4.2519 0.9941 1.1526

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