GENERAL INFO

Title: 000207113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121770
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: -1407.67310991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3618 -0.2499 -0.8736 5.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4676 -103.7284 -106.8868 6.2485 3.1895 -3.2162

JOB |

Energies

Energy Value Units
SCF Done: -1407.67309204 Eh
Zero-point correction 0.246728 Eh
Thermal correction to Energy 0.263543 Eh
Thermal correction to Enthalpy 0.264487 Eh
Thermal correction to Gibbs Free Energy 0.199524 Eh
Sum of electronic and zero-point Energies -1407.426364 Eh
Sum of electronic and thermal Energies -1407.409549 Eh
Sum of electronic and thermal Enthalpies -1407.408605 Eh
Sum of electronic and thermal Free Energies -1407.473568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3719 0.0091 -0.8458 5.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4059 -103.4591 -107.7261 6.5235 3.8176 -2.9214

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