GENERAL INFO

Title: 000169847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 1 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: -1008.31172143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8054 1.1306 -0.4536 2.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6222 -100.4160 -97.9930 8.7453 -0.8712 -0.5578

JOB |

Energies

Energy Value Units
SCF Done: -1008.31164819 Eh
Zero-point correction 0.211396 Eh
Thermal correction to Energy 0.225025 Eh
Thermal correction to Enthalpy 0.225969 Eh
Thermal correction to Gibbs Free Energy 0.169141 Eh
Sum of electronic and zero-point Energies -1008.100253 Eh
Sum of electronic and thermal Energies -1008.086623 Eh
Sum of electronic and thermal Enthalpies -1008.085679 Eh
Sum of electronic and thermal Free Energies -1008.142507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8353 1.1230 0.3385 2.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3749 -100.4118 -98.1413 -8.9347 -0.0807 0.9922

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