GENERAL INFO

Title: 000065466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -1160.97780257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8897 0.5286 1.1048 2.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4643 -114.6587 -105.0468 13.4693 3.9993 -0.9453

JOB |

Energies

Energy Value Units
SCF Done: -1160.97765842 Eh
Zero-point correction 0.263575 Eh
Thermal correction to Energy 0.280610 Eh
Thermal correction to Enthalpy 0.281554 Eh
Thermal correction to Gibbs Free Energy 0.217382 Eh
Sum of electronic and zero-point Energies -1160.714084 Eh
Sum of electronic and thermal Energies -1160.697049 Eh
Sum of electronic and thermal Enthalpies -1160.696105 Eh
Sum of electronic and thermal Free Energies -1160.760276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9089 0.7474 0.9323 2.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7212 -115.0029 -104.9074 13.4105 1.6314 1.3054

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