GENERAL INFO

Title: 000141009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1347.87809405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 -2.3593 -2.2397 3.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3682 -101.3917 -89.4876 -1.5064 7.7504 5.4189

JOB |

Energies

Energy Value Units
SCF Done: -1347.87806809 Eh
Zero-point correction 0.157155 Eh
Thermal correction to Energy 0.171080 Eh
Thermal correction to Enthalpy 0.172024 Eh
Thermal correction to Gibbs Free Energy 0.113250 Eh
Sum of electronic and zero-point Energies -1347.720913 Eh
Sum of electronic and thermal Energies -1347.706988 Eh
Sum of electronic and thermal Enthalpies -1347.706044 Eh
Sum of electronic and thermal Free Energies -1347.764818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7181 -2.7014 1.8568 3.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7812 -98.4213 -90.8643 1.4947 9.2373 -6.0440

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