GENERAL INFO

Title: 000140981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -798.357398102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1015 6.8133 0.2075 8.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3005 -72.2253 -67.4315 -4.6775 -0.0171 -0.4549

JOB |

Energies

Energy Value Units
SCF Done: -798.357380710 Eh
Zero-point correction 0.127053 Eh
Thermal correction to Energy 0.135362 Eh
Thermal correction to Enthalpy 0.136306 Eh
Thermal correction to Gibbs Free Energy 0.093664 Eh
Sum of electronic and zero-point Energies -798.230327 Eh
Sum of electronic and thermal Energies -798.222019 Eh
Sum of electronic and thermal Enthalpies -798.221075 Eh
Sum of electronic and thermal Free Energies -798.263717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7041 -7.6653 0.0959 8.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0195 -71.5546 -67.4198 -2.6383 -0.0433 0.3331

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