GENERAL INFO

Title: 000075204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 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: -1204.49342443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8204 3.7846 1.3155 4.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3795 -93.7409 -93.9487 2.1963 -0.2082 -4.4982

JOB |

Energies

Energy Value Units
SCF Done: -1204.49335206 Eh
Zero-point correction 0.264997 Eh
Thermal correction to Energy 0.280574 Eh
Thermal correction to Enthalpy 0.281518 Eh
Thermal correction to Gibbs Free Energy 0.222208 Eh
Sum of electronic and zero-point Energies -1204.228355 Eh
Sum of electronic and thermal Energies -1204.212778 Eh
Sum of electronic and thermal Enthalpies -1204.211834 Eh
Sum of electronic and thermal Free Energies -1204.271144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7342 -3.8271 1.2406 4.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1618 -91.1555 -93.9592 2.1401 0.0134 3.8622

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