GENERAL INFO

Title: 000070789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 3 S 1
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: -949.679980559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5826 1.3587 -2.8064 5.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9414 -75.9986 -82.0543 -7.1838 -13.6248 -0.5295

JOB |

Energies

Energy Value Units
SCF Done: -949.679988552 Eh
Zero-point correction 0.152568 Eh
Thermal correction to Energy 0.165441 Eh
Thermal correction to Enthalpy 0.166385 Eh
Thermal correction to Gibbs Free Energy 0.112485 Eh
Sum of electronic and zero-point Energies -949.527420 Eh
Sum of electronic and thermal Energies -949.514547 Eh
Sum of electronic and thermal Enthalpies -949.513603 Eh
Sum of electronic and thermal Free Energies -949.567504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5281 -1.2917 2.9241 5.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7149 -76.3385 -82.9675 7.1825 12.7250 -0.7229

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