GENERAL INFO

Title: 000207755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 2 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: -835.473255331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6062 0.4182 0.4641 1.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5585 -70.5368 -69.6031 6.9044 4.0604 -4.1475

JOB |

Energies

Energy Value Units
SCF Done: -835.473261204 Eh
Zero-point correction 0.122290 Eh
Thermal correction to Energy 0.131539 Eh
Thermal correction to Enthalpy 0.132483 Eh
Thermal correction to Gibbs Free Energy 0.087332 Eh
Sum of electronic and zero-point Energies -835.350971 Eh
Sum of electronic and thermal Energies -835.341723 Eh
Sum of electronic and thermal Enthalpies -835.340778 Eh
Sum of electronic and thermal Free Energies -835.385929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5911 0.6630 0.0019 1.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3039 -74.4386 -66.0047 -7.0355 -0.0015 -0.0004

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