GENERAL INFO

Title: 000158269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 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: -953.277896635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3588 0.7653 0.1306 4.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2544 -77.9336 -84.1943 -8.6452 0.0257 1.7621

JOB |

Energies

Energy Value Units
SCF Done: -953.277892377 Eh
Zero-point correction 0.220290 Eh
Thermal correction to Energy 0.234397 Eh
Thermal correction to Enthalpy 0.235341 Eh
Thermal correction to Gibbs Free Energy 0.179149 Eh
Sum of electronic and zero-point Energies -953.057603 Eh
Sum of electronic and thermal Energies -953.043496 Eh
Sum of electronic and thermal Enthalpies -953.042552 Eh
Sum of electronic and thermal Free Energies -953.098743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3291 0.8803 -0.2931 4.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4659 -78.3701 -84.3353 9.1432 -0.2420 -1.0806

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