GENERAL INFO

Title: 000080735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -988.967739406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0248 0.5438 1.1491 6.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5943 -78.8868 -91.4237 8.8465 8.0736 0.2181

JOB |

Energies

Energy Value Units
SCF Done: -988.967733284 Eh
Zero-point correction 0.179324 Eh
Thermal correction to Energy 0.194187 Eh
Thermal correction to Enthalpy 0.195132 Eh
Thermal correction to Gibbs Free Energy 0.138316 Eh
Sum of electronic and zero-point Energies -988.788410 Eh
Sum of electronic and thermal Energies -988.773546 Eh
Sum of electronic and thermal Enthalpies -988.772602 Eh
Sum of electronic and thermal Free Energies -988.829417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0129 0.3993 1.2649 6.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5351 -78.3047 -91.8515 8.6367 7.4764 0.0310

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