GENERAL INFO

Title: 000144113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77454
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: -987.667575636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9367 5.3508 1.2575 6.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1030 -85.7647 -91.7749 13.4723 3.0028 0.3304

JOB |

Energies

Energy Value Units
SCF Done: -987.667571841 Eh
Zero-point correction 0.145334 Eh
Thermal correction to Energy 0.157516 Eh
Thermal correction to Enthalpy 0.158460 Eh
Thermal correction to Gibbs Free Energy 0.105204 Eh
Sum of electronic and zero-point Energies -987.522238 Eh
Sum of electronic and thermal Energies -987.510056 Eh
Sum of electronic and thermal Enthalpies -987.509112 Eh
Sum of electronic and thermal Free Energies -987.562368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6118 -5.7155 0.0308 6.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5024 -89.1078 -91.6312 -13.0932 0.0647 -0.0166

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