GENERAL INFO

Title: 000188039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118106
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: -1027.03893507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7187 3.6184 1.8496 4.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1556 -92.9098 -98.4686 13.6946 12.2398 0.6488

JOB |

Energies

Energy Value Units
SCF Done: -1027.03890135 Eh
Zero-point correction 0.186866 Eh
Thermal correction to Energy 0.201301 Eh
Thermal correction to Enthalpy 0.202245 Eh
Thermal correction to Gibbs Free Energy 0.144096 Eh
Sum of electronic and zero-point Energies -1026.852036 Eh
Sum of electronic and thermal Energies -1026.837600 Eh
Sum of electronic and thermal Enthalpies -1026.836656 Eh
Sum of electronic and thermal Free Energies -1026.894805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1093 -0.1640 -3.7690 4.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1357 -96.3579 -97.8438 6.8903 -13.8334 0.1649

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