GENERAL INFO

Title: 000014572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 4 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: -1102.15303846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1492 1.0596 -4.9953 5.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7928 -95.0694 -97.8478 9.8804 15.7565 -1.1239

JOB |

Energies

Energy Value Units
SCF Done: -1102.15304378 Eh
Zero-point correction 0.189439 Eh
Thermal correction to Energy 0.205416 Eh
Thermal correction to Enthalpy 0.206360 Eh
Thermal correction to Gibbs Free Energy 0.145054 Eh
Sum of electronic and zero-point Energies -1101.963605 Eh
Sum of electronic and thermal Energies -1101.947628 Eh
Sum of electronic and thermal Enthalpies -1101.946684 Eh
Sum of electronic and thermal Free Energies -1102.007990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0542 -1.2939 4.9991 5.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0105 -94.8070 -98.4599 -9.4057 -15.0498 -0.9344

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