GENERAL INFO

Title: 000006670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1063.89020160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2229 -3.8539 1.0694 4.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9172 -77.6319 -102.9955 -6.8917 4.5175 5.9624

JOB |

Energies

Energy Value Units
SCF Done: -1063.89020861 Eh
Zero-point correction 0.171801 Eh
Thermal correction to Energy 0.185401 Eh
Thermal correction to Enthalpy 0.186345 Eh
Thermal correction to Gibbs Free Energy 0.131927 Eh
Sum of electronic and zero-point Energies -1063.718408 Eh
Sum of electronic and thermal Energies -1063.704808 Eh
Sum of electronic and thermal Enthalpies -1063.703864 Eh
Sum of electronic and thermal Free Energies -1063.758282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5728 3.5758 1.2380 4.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4172 -75.6386 -103.6855 -4.0207 -4.6673 -5.0277

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