GENERAL INFO

Title: 000123372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 2 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: -875.920404754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7222 -1.4387 -2.4119 3.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5430 -78.7737 -72.1267 16.1846 5.5850 2.2332

JOB |

Energies

Energy Value Units
SCF Done: -875.920406036 Eh
Zero-point correction 0.172372 Eh
Thermal correction to Energy 0.184980 Eh
Thermal correction to Enthalpy 0.185924 Eh
Thermal correction to Gibbs Free Energy 0.128510 Eh
Sum of electronic and zero-point Energies -875.748034 Eh
Sum of electronic and thermal Energies -875.735426 Eh
Sum of electronic and thermal Enthalpies -875.734482 Eh
Sum of electronic and thermal Free Energies -875.791897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9829 1.7498 1.8268 3.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7554 -72.8209 -73.5345 -15.6276 0.0689 4.8968

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