GENERAL INFO

Title: 000141553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73271
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: -836.406392621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2739 -7.7280 0.0009 8.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3718 -76.0754 -74.5903 -9.0225 -0.0003 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -836.406375480 Eh
Zero-point correction 0.131088 Eh
Thermal correction to Energy 0.140334 Eh
Thermal correction to Enthalpy 0.141279 Eh
Thermal correction to Gibbs Free Energy 0.096751 Eh
Sum of electronic and zero-point Energies -836.275288 Eh
Sum of electronic and thermal Energies -836.266041 Eh
Sum of electronic and thermal Enthalpies -836.265097 Eh
Sum of electronic and thermal Free Energies -836.309624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3805 -6.7605 0.0009 8.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7908 -71.1717 -74.5909 -10.4199 -0.0002 0.0012

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