GENERAL INFO

Title: 000083700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 2 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: -1407.62281732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6544 3.0008 -0.6900 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9850 -123.6703 -98.7586 5.5152 -1.3456 2.6381

JOB |

Energies

Energy Value Units
SCF Done: -1407.62275590 Eh
Zero-point correction 0.250881 Eh
Thermal correction to Energy 0.266328 Eh
Thermal correction to Enthalpy 0.267272 Eh
Thermal correction to Gibbs Free Energy 0.205671 Eh
Sum of electronic and zero-point Energies -1407.371875 Eh
Sum of electronic and thermal Energies -1407.356428 Eh
Sum of electronic and thermal Enthalpies -1407.355484 Eh
Sum of electronic and thermal Free Energies -1407.417085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8343 -2.9765 -0.5986 3.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3009 -121.7761 -98.5027 5.6077 -0.2204 -1.5106

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