GENERAL INFO

Title: 000155575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -954.432897921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0063 1.8379 2.3203 3.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6407 -94.3798 -85.6356 -13.4641 -4.7068 -3.1120

JOB |

Energies

Energy Value Units
SCF Done: -954.432755344 Eh
Zero-point correction 0.230658 Eh
Thermal correction to Energy 0.244913 Eh
Thermal correction to Enthalpy 0.245858 Eh
Thermal correction to Gibbs Free Energy 0.187150 Eh
Sum of electronic and zero-point Energies -954.202097 Eh
Sum of electronic and thermal Energies -954.187842 Eh
Sum of electronic and thermal Enthalpies -954.186898 Eh
Sum of electronic and thermal Free Energies -954.245605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8579 1.4343 -2.6417 3.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1024 -92.5754 -86.8860 13.3377 -7.9025 3.5964

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