GENERAL INFO

Title: 000079776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -950.642179830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6543 0.0212 4.4723 9.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1830 -81.8568 -89.7533 0.0095 4.6425 -0.0538

JOB |

Energies

Energy Value Units
SCF Done: -950.642178737 Eh
Zero-point correction 0.157765 Eh
Thermal correction to Energy 0.169890 Eh
Thermal correction to Enthalpy 0.170835 Eh
Thermal correction to Gibbs Free Energy 0.118641 Eh
Sum of electronic and zero-point Energies -950.484414 Eh
Sum of electronic and thermal Energies -950.472288 Eh
Sum of electronic and thermal Enthalpies -950.471344 Eh
Sum of electronic and thermal Free Energies -950.523538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7462 -0.0052 4.2902 9.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8044 -81.8565 -88.9914 -0.0185 3.5154 -0.0129

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