GENERAL INFO

Title: 000094836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 2 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: -872.284882893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1300 -1.4198 2.0015 3.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1291 -58.1820 -76.0118 9.4442 7.4495 -1.7192

JOB |

Energies

Energy Value Units
SCF Done: -872.284878253 Eh
Zero-point correction 0.104601 Eh
Thermal correction to Energy 0.115166 Eh
Thermal correction to Enthalpy 0.116110 Eh
Thermal correction to Gibbs Free Energy 0.066583 Eh
Sum of electronic and zero-point Energies -872.180277 Eh
Sum of electronic and thermal Energies -872.169713 Eh
Sum of electronic and thermal Enthalpies -872.168769 Eh
Sum of electronic and thermal Free Energies -872.218295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9818 1.0107 -2.4302 3.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1963 -59.5353 -76.1138 -10.6548 -6.1848 -5.4346

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