GENERAL INFO

Title: 000105603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1025.82992567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8479 2.0758 -1.3814 8.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8541 -83.4071 -95.5558 3.5279 9.0038 1.2522

JOB |

Energies

Energy Value Units
SCF Done: -1025.82991675 Eh
Zero-point correction 0.164737 Eh
Thermal correction to Energy 0.178419 Eh
Thermal correction to Enthalpy 0.179363 Eh
Thermal correction to Gibbs Free Energy 0.124050 Eh
Sum of electronic and zero-point Energies -1025.665180 Eh
Sum of electronic and thermal Energies -1025.651498 Eh
Sum of electronic and thermal Enthalpies -1025.650554 Eh
Sum of electronic and thermal Free Energies -1025.705867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8836 1.8773 1.4612 8.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2915 -83.3835 -95.8607 -4.2757 8.6925 -1.1353

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