GENERAL INFO

Title: 000019659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 1 O 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -720.483634262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0309 0.1413 -0.0007 8.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4530 -64.6329 -59.5337 -0.6333 0.0025 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -720.483619404 Eh
Zero-point correction 0.079454 Eh
Thermal correction to Energy 0.085972 Eh
Thermal correction to Enthalpy 0.086916 Eh
Thermal correction to Gibbs Free Energy 0.048268 Eh
Sum of electronic and zero-point Energies -720.404165 Eh
Sum of electronic and thermal Energies -720.397647 Eh
Sum of electronic and thermal Enthalpies -720.396703 Eh
Sum of electronic and thermal Free Energies -720.435351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2456 -1.9812 0.0005 6.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4127 -65.1804 -59.5329 -1.8596 0.0019 0.0007

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