GENERAL INFO

Title: 000095840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1063.84576448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8375 0.6956 0.0363 3.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5443 -106.3278 -100.8782 -4.2556 1.9715 0.9389

JOB |

Energies

Energy Value Units
SCF Done: -1063.84574027 Eh
Zero-point correction 0.169844 Eh
Thermal correction to Energy 0.184167 Eh
Thermal correction to Enthalpy 0.185111 Eh
Thermal correction to Gibbs Free Energy 0.127525 Eh
Sum of electronic and zero-point Energies -1063.675896 Eh
Sum of electronic and thermal Energies -1063.661574 Eh
Sum of electronic and thermal Enthalpies -1063.660629 Eh
Sum of electronic and thermal Free Energies -1063.718216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8706 0.4344 -0.2014 3.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2310 -105.6550 -100.7069 6.2956 1.4601 0.1470

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