GENERAL INFO

Title: 000002301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -988.671886572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3559 -3.3577 -0.3555 7.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6148 -107.5771 -86.3091 9.4948 0.4014 -3.6777

JOB |

Energies

Energy Value Units
SCF Done: -988.671894741 Eh
Zero-point correction 0.162760 Eh
Thermal correction to Energy 0.176456 Eh
Thermal correction to Enthalpy 0.177400 Eh
Thermal correction to Gibbs Free Energy 0.121071 Eh
Sum of electronic and zero-point Energies -988.509135 Eh
Sum of electronic and thermal Energies -988.495439 Eh
Sum of electronic and thermal Enthalpies -988.494495 Eh
Sum of electronic and thermal Free Energies -988.550824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4991 -2.9698 -0.8606 7.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6068 -105.8910 -87.9672 -8.9022 -3.8956 -6.6431

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