GENERAL INFO

Title: 000144372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -988.684992151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7477 -2.4035 -3.8095 4.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0357 -82.8371 -95.5862 -11.9701 -20.0288 -0.0340

JOB |

Energies

Energy Value Units
SCF Done: -988.684981587 Eh
Zero-point correction 0.163792 Eh
Thermal correction to Energy 0.178068 Eh
Thermal correction to Enthalpy 0.179013 Eh
Thermal correction to Gibbs Free Energy 0.121285 Eh
Sum of electronic and zero-point Energies -988.521189 Eh
Sum of electronic and thermal Energies -988.506913 Eh
Sum of electronic and thermal Enthalpies -988.505969 Eh
Sum of electronic and thermal Free Energies -988.563697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6802 -1.2955 4.3253 4.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4154 -84.6502 -92.8169 7.8404 -19.0177 -2.0219

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