GENERAL INFO

Title: 000029878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -912.798442497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4105 -0.2014 -0.0004 1.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8580 -78.3970 -82.2454 5.8474 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -912.798475938 Eh
Zero-point correction 0.156709 Eh
Thermal correction to Energy 0.168211 Eh
Thermal correction to Enthalpy 0.169155 Eh
Thermal correction to Gibbs Free Energy 0.118120 Eh
Sum of electronic and zero-point Energies -912.641767 Eh
Sum of electronic and thermal Energies -912.630265 Eh
Sum of electronic and thermal Enthalpies -912.629321 Eh
Sum of electronic and thermal Free Energies -912.680356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3991 -0.2687 0.0004 1.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1992 -78.9581 -82.2460 -4.7710 -0.0005 0.0007

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