GENERAL INFO

Title: 000141549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 1 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: -836.410708915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0102 4.3547 0.0001 8.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0175 -69.5722 -74.5565 -10.0693 0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -836.410700641 Eh
Zero-point correction 0.131370 Eh
Thermal correction to Energy 0.140605 Eh
Thermal correction to Enthalpy 0.141549 Eh
Thermal correction to Gibbs Free Energy 0.097066 Eh
Sum of electronic and zero-point Energies -836.279331 Eh
Sum of electronic and thermal Energies -836.270095 Eh
Sum of electronic and thermal Enthalpies -836.269151 Eh
Sum of electronic and thermal Free Energies -836.313634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2528 3.9374 0.0001 8.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3264 -66.9088 -74.5566 -8.9715 0.0002 -0.0006

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