GENERAL INFO

Title: 000025141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17697
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: -912.556263048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2376 1.6684 3.0479 4.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3225 -77.4269 -84.3271 3.6806 5.3016 -4.4588

JOB |

Energies

Energy Value Units
SCF Done: -912.556262869 Eh
Zero-point correction 0.153937 Eh
Thermal correction to Energy 0.165765 Eh
Thermal correction to Enthalpy 0.166709 Eh
Thermal correction to Gibbs Free Energy 0.114852 Eh
Sum of electronic and zero-point Energies -912.402326 Eh
Sum of electronic and thermal Energies -912.390498 Eh
Sum of electronic and thermal Enthalpies -912.389554 Eh
Sum of electronic and thermal Free Energies -912.441411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1488 -0.0410 -3.5302 4.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3399 -75.3157 -86.4757 -0.1079 -5.1530 -0.0840

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