GENERAL INFO

Title: 000199154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -987.702107933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6809 0.4502 -0.0005 2.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6439 -87.1746 -81.9706 -3.8254 -0.0097 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -987.702088112 Eh
Zero-point correction 0.146623 Eh
Thermal correction to Energy 0.157705 Eh
Thermal correction to Enthalpy 0.158649 Eh
Thermal correction to Gibbs Free Energy 0.108479 Eh
Sum of electronic and zero-point Energies -987.555465 Eh
Sum of electronic and thermal Energies -987.544383 Eh
Sum of electronic and thermal Enthalpies -987.543439 Eh
Sum of electronic and thermal Free Energies -987.593609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6591 -0.5645 0.0020 2.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4787 -86.9572 -81.9706 3.3078 0.0011 0.0314

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