GENERAL INFO

Title: 000052182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1122.96432927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0534 2.5527 -1.6201 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7348 -101.5943 -112.5287 6.0716 4.8688 0.5289

JOB |

Energies

Energy Value Units
SCF Done: -1122.96421851 Eh
Zero-point correction 0.255776 Eh
Thermal correction to Energy 0.272734 Eh
Thermal correction to Enthalpy 0.273678 Eh
Thermal correction to Gibbs Free Energy 0.211124 Eh
Sum of electronic and zero-point Energies -1122.708442 Eh
Sum of electronic and thermal Energies -1122.691485 Eh
Sum of electronic and thermal Enthalpies -1122.690541 Eh
Sum of electronic and thermal Free Energies -1122.753094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4758 2.1316 2.0914 3.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1067 -105.5013 -111.8791 -7.1822 2.0086 2.5811

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