GENERAL INFO

Title: 000005143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 3 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: -947.316141604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9531 -0.5524 -0.0008 4.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3191 -83.6946 -84.9201 -10.6462 -0.0004 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -947.316108410 Eh
Zero-point correction 0.110196 Eh
Thermal correction to Energy 0.120451 Eh
Thermal correction to Enthalpy 0.121395 Eh
Thermal correction to Gibbs Free Energy 0.074203 Eh
Sum of electronic and zero-point Energies -947.205912 Eh
Sum of electronic and thermal Energies -947.195658 Eh
Sum of electronic and thermal Enthalpies -947.194714 Eh
Sum of electronic and thermal Free Energies -947.241906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7738 -1.4319 0.0007 4.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1091 -79.5819 -84.9193 -12.9428 0.0002 -0.0039

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