GENERAL INFO

Title: 000187085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -910.390419345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3546 0.6923 3.4176 6.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1419 -78.2984 -74.1188 -6.2605 10.1448 -2.5915

JOB |

Energies

Energy Value Units
SCF Done: -910.390400142 Eh
Zero-point correction 0.124583 Eh
Thermal correction to Energy 0.135520 Eh
Thermal correction to Enthalpy 0.136464 Eh
Thermal correction to Gibbs Free Energy 0.087945 Eh
Sum of electronic and zero-point Energies -910.265817 Eh
Sum of electronic and thermal Energies -910.254880 Eh
Sum of electronic and thermal Enthalpies -910.253936 Eh
Sum of electronic and thermal Free Energies -910.302455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2543 -0.1663 -3.6321 6.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9557 -77.3092 -76.0685 7.6836 -8.0771 -3.1832

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