GENERAL INFO

Title: 000235100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137735
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: -1124.80918204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0744 -1.9002 -0.8345 4.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2978 -79.0941 -76.2885 -5.3984 2.2971 -0.6383

JOB |

Energies

Energy Value Units
SCF Done: -1124.80906785 Eh
Zero-point correction 0.189501 Eh
Thermal correction to Energy 0.200585 Eh
Thermal correction to Enthalpy 0.201529 Eh
Thermal correction to Gibbs Free Energy 0.151793 Eh
Sum of electronic and zero-point Energies -1124.619567 Eh
Sum of electronic and thermal Energies -1124.608483 Eh
Sum of electronic and thermal Enthalpies -1124.607539 Eh
Sum of electronic and thermal Free Energies -1124.657275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1453 -1.6469 1.0055 4.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5351 -78.6391 -76.6708 5.0677 2.0379 0.8123

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