GENERAL INFO

Title: 000140796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 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: -1273.88636497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5207 3.7891 -1.7696 4.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0580 -81.6203 -90.0574 8.4164 -11.7302 0.1434

JOB |

Energies

Energy Value Units
SCF Done: -1273.88635446 Eh
Zero-point correction 0.172624 Eh
Thermal correction to Energy 0.186456 Eh
Thermal correction to Enthalpy 0.187401 Eh
Thermal correction to Gibbs Free Energy 0.128782 Eh
Sum of electronic and zero-point Energies -1273.713730 Eh
Sum of electronic and thermal Energies -1273.699898 Eh
Sum of electronic and thermal Enthalpies -1273.698954 Eh
Sum of electronic and thermal Free Energies -1273.757573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4796 3.6395 -0.6408 4.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3673 -75.8400 -87.2192 7.8992 -9.0692 -1.7328

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