GENERAL INFO

Title: 000094512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -910.384049568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5331 -0.8883 0.0004 2.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6399 -77.5162 -78.1447 4.8030 -0.0023 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -910.384054158 Eh
Zero-point correction 0.113265 Eh
Thermal correction to Energy 0.122847 Eh
Thermal correction to Enthalpy 0.123791 Eh
Thermal correction to Gibbs Free Energy 0.077498 Eh
Sum of electronic and zero-point Energies -910.270789 Eh
Sum of electronic and thermal Energies -910.261208 Eh
Sum of electronic and thermal Enthalpies -910.260263 Eh
Sum of electronic and thermal Free Energies -910.306556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4572 -1.0809 0.0004 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8667 -77.6773 -78.1452 2.8784 -0.0022 -0.0025

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