GENERAL INFO

Title: 000149221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84224
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: -1102.16563802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9100 -3.7487 -2.9161 6.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1938 -95.7565 -100.8209 17.7633 -10.6498 0.1801

JOB |

Energies

Energy Value Units
SCF Done: -1102.16563709 Eh
Zero-point correction 0.189607 Eh
Thermal correction to Energy 0.204375 Eh
Thermal correction to Enthalpy 0.205319 Eh
Thermal correction to Gibbs Free Energy 0.146549 Eh
Sum of electronic and zero-point Energies -1101.976030 Eh
Sum of electronic and thermal Energies -1101.961262 Eh
Sum of electronic and thermal Enthalpies -1101.960318 Eh
Sum of electronic and thermal Free Energies -1102.019088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9847 3.6669 2.8933 6.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2647 -96.0499 -100.3603 -18.8818 9.6780 0.2047

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