GENERAL INFO

Title: 000077278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48152
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: -988.961287202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6059 -0.9620 0.9669 6.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9150 -78.1506 -89.5094 4.8002 9.7877 -0.5189

JOB |

Energies

Energy Value Units
SCF Done: -988.961279740 Eh
Zero-point correction 0.180282 Eh
Thermal correction to Energy 0.194787 Eh
Thermal correction to Enthalpy 0.195731 Eh
Thermal correction to Gibbs Free Energy 0.138686 Eh
Sum of electronic and zero-point Energies -988.780998 Eh
Sum of electronic and thermal Energies -988.766493 Eh
Sum of electronic and thermal Enthalpies -988.765548 Eh
Sum of electronic and thermal Free Energies -988.822594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5772 1.0901 1.0244 6.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2899 -78.1416 -89.8948 4.2562 -10.0267 0.0164

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