GENERAL INFO

Title: 000240162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO3S
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: -911.613390576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4528 1.1111 2.5233 2.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1823 -75.7679 -75.0188 -0.4271 -11.3233 0.6156

JOB |

Energies

Energy Value Units
SCF Done: -911.613338031 Eh
Zero-point correction 0.146623 Eh
Thermal correction to Energy 0.158692 Eh
Thermal correction to Enthalpy 0.159636 Eh
Thermal correction to Gibbs Free Energy 0.106887 Eh
Sum of electronic and zero-point Energies -911.466715 Eh
Sum of electronic and thermal Energies -911.454646 Eh
Sum of electronic and thermal Enthalpies -911.453702 Eh
Sum of electronic and thermal Free Energies -911.506451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5675 2.7115 -0.3611 2.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8028 -75.6651 -77.2390 8.8252 -3.3149 1.5082

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