GENERAL INFO

Title: 000144483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -836.433599287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3127 2.8259 -0.0002 3.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7054 -76.5817 -74.5852 5.4250 0.0000 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -836.433588868 Eh
Zero-point correction 0.131428 Eh
Thermal correction to Energy 0.140642 Eh
Thermal correction to Enthalpy 0.141586 Eh
Thermal correction to Gibbs Free Energy 0.096990 Eh
Sum of electronic and zero-point Energies -836.302161 Eh
Sum of electronic and thermal Energies -836.292947 Eh
Sum of electronic and thermal Enthalpies -836.292003 Eh
Sum of electronic and thermal Free Energies -836.336598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1754 -2.2302 0.0002 3.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1675 -71.5815 -74.5845 -10.8753 0.0008 0.0023

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