GENERAL INFO

Title: 000126344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1027.17302317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7957 0.2640 0.6215 1.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3814 -92.8117 -89.7671 8.9587 -8.0249 1.3104

JOB |

Energies

Energy Value Units
SCF Done: -1027.17296884 Eh
Zero-point correction 0.188795 Eh
Thermal correction to Energy 0.203374 Eh
Thermal correction to Enthalpy 0.204318 Eh
Thermal correction to Gibbs Free Energy 0.145774 Eh
Sum of electronic and zero-point Energies -1026.984174 Eh
Sum of electronic and thermal Energies -1026.969595 Eh
Sum of electronic and thermal Enthalpies -1026.968651 Eh
Sum of electronic and thermal Free Energies -1027.027195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 -0.2766 0.5690 1.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8953 -90.7786 -90.4681 13.6336 1.4160 -1.9444

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