GENERAL INFO

Title: 000103346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1541.94239651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9817 -6.4491 -1.9857 7.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2845 -88.4019 -111.8661 -10.9511 -5.6272 2.1536

JOB |

Energies

Energy Value Units
SCF Done: -1541.94235363 Eh
Zero-point correction 0.261958 Eh
Thermal correction to Energy 0.281509 Eh
Thermal correction to Enthalpy 0.282453 Eh
Thermal correction to Gibbs Free Energy 0.213260 Eh
Sum of electronic and zero-point Energies -1541.680396 Eh
Sum of electronic and thermal Energies -1541.660845 Eh
Sum of electronic and thermal Enthalpies -1541.659901 Eh
Sum of electronic and thermal Free Energies -1541.729093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3767 -5.3397 -0.0024 7.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6773 -81.3610 -112.8919 8.3893 -3.6322 3.3933

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