GENERAL INFO

Title: 000123584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -874.731232376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4725 4.7188 0.0004 5.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1047 -68.7478 -74.9681 -7.1052 -0.0006 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -874.731255762 Eh
Zero-point correction 0.150863 Eh
Thermal correction to Energy 0.162739 Eh
Thermal correction to Enthalpy 0.163683 Eh
Thermal correction to Gibbs Free Energy 0.113091 Eh
Sum of electronic and zero-point Energies -874.580392 Eh
Sum of electronic and thermal Energies -874.568517 Eh
Sum of electronic and thermal Enthalpies -874.567573 Eh
Sum of electronic and thermal Free Energies -874.618165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2151 -4.8449 0.0004 5.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4421 -68.3751 -74.9683 -6.3734 0.0001 0.0057

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