GENERAL INFO

Title: 000068844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 O 5 S 3
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: -2202.52285403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1768 -2.6907 4.8467 5.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6977 -180.6790 -159.4226 -23.6974 -4.5462 2.2351

JOB |

Energies

Energy Value Units
SCF Done: -2202.52281120 Eh
Zero-point correction 0.332864 Eh
Thermal correction to Energy 0.360537 Eh
Thermal correction to Enthalpy 0.361481 Eh
Thermal correction to Gibbs Free Energy 0.271607 Eh
Sum of electronic and zero-point Energies -2202.189947 Eh
Sum of electronic and thermal Energies -2202.162274 Eh
Sum of electronic and thermal Enthalpies -2202.161330 Eh
Sum of electronic and thermal Free Energies -2202.251204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9231 4.1889 -3.5170 5.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6690 -168.0392 -160.6216 24.7993 13.8045 -1.9783

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