GENERAL INFO

Title: 000146011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1139.06996836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2104 -0.9510 -1.0259 12.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4384 -89.6516 -101.1353 -10.8326 0.0443 3.0105

JOB |

Energies

Energy Value Units
SCF Done: -1139.07001649 Eh
Zero-point correction 0.171550 Eh
Thermal correction to Energy 0.187288 Eh
Thermal correction to Enthalpy 0.188233 Eh
Thermal correction to Gibbs Free Energy 0.126089 Eh
Sum of electronic and zero-point Energies -1138.898466 Eh
Sum of electronic and thermal Energies -1138.882728 Eh
Sum of electronic and thermal Enthalpies -1138.881784 Eh
Sum of electronic and thermal Free Energies -1138.943927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2711 0.1433 0.6726 12.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6587 -87.3946 -101.9262 7.3011 -3.1357 -0.3505

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