GENERAL INFO

Title: 000206037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NS2
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: -1124.79442906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3298 2.2784 -2.3433 3.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2373 -76.6663 -77.5004 -17.9176 0.3327 0.7151

JOB |

Energies

Energy Value Units
SCF Done: -1124.79439264 Eh
Zero-point correction 0.188052 Eh
Thermal correction to Energy 0.201685 Eh
Thermal correction to Enthalpy 0.202629 Eh
Thermal correction to Gibbs Free Energy 0.143080 Eh
Sum of electronic and zero-point Energies -1124.606341 Eh
Sum of electronic and thermal Energies -1124.592708 Eh
Sum of electronic and thermal Enthalpies -1124.591764 Eh
Sum of electronic and thermal Free Energies -1124.651313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5214 2.7388 1.6234 3.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3281 -73.0720 -76.8381 16.6618 -4.2372 -0.3924

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