GENERAL INFO

Title: 000167753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -991.289343378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4594 1.7697 3.2545 3.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6956 -84.5529 -96.7880 2.5625 -3.5412 -2.7971

JOB |

Energies

Energy Value Units
SCF Done: -991.289289895 Eh
Zero-point correction 0.211878 Eh
Thermal correction to Energy 0.225667 Eh
Thermal correction to Enthalpy 0.226612 Eh
Thermal correction to Gibbs Free Energy 0.169522 Eh
Sum of electronic and zero-point Energies -991.077412 Eh
Sum of electronic and thermal Energies -991.063622 Eh
Sum of electronic and thermal Enthalpies -991.062678 Eh
Sum of electronic and thermal Free Energies -991.119768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4933 -2.1408 -3.0065 3.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8939 -85.2041 -95.5330 -1.6957 4.5291 -3.9418

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