GENERAL INFO

Title: 000076606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1121.55992011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2014 -4.4834 2.8480 5.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2292 -111.5852 -101.4714 -12.9200 -5.2705 4.5461

JOB |

Energies

Energy Value Units
SCF Done: -1121.55982171 Eh
Zero-point correction 0.230045 Eh
Thermal correction to Energy 0.246784 Eh
Thermal correction to Enthalpy 0.247728 Eh
Thermal correction to Gibbs Free Energy 0.184641 Eh
Sum of electronic and zero-point Energies -1121.329777 Eh
Sum of electronic and thermal Energies -1121.313038 Eh
Sum of electronic and thermal Enthalpies -1121.312094 Eh
Sum of electronic and thermal Free Energies -1121.375180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3847 3.7842 -3.6142 5.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3799 -107.8477 -104.3390 14.8035 1.5401 5.9231

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