GENERAL INFO

Title: 000151792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -909.316112959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5726 0.0043 1.8469 4.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5257 -68.1250 -70.0190 6.4887 -0.1637 6.8148

JOB |

Energies

Energy Value Units
SCF Done: -909.316148482 Eh
Zero-point correction 0.103979 Eh
Thermal correction to Energy 0.113761 Eh
Thermal correction to Enthalpy 0.114706 Eh
Thermal correction to Gibbs Free Energy 0.068666 Eh
Sum of electronic and zero-point Energies -909.212169 Eh
Sum of electronic and thermal Energies -909.202387 Eh
Sum of electronic and thermal Enthalpies -909.201443 Eh
Sum of electronic and thermal Free Energies -909.247482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3322 4.6336 1.6547 4.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4877 -70.0208 -70.6595 -7.1656 6.7121 0.1958

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