GENERAL INFO

Title: 000188335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 O 7 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: -1518.04113142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9512 -3.5539 2.8897 4.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5689 -146.5134 -128.3615 5.3478 9.9384 -2.4231

JOB |

Energies

Energy Value Units
SCF Done: -1518.04094065 Eh
Zero-point correction 0.314523 Eh
Thermal correction to Energy 0.340289 Eh
Thermal correction to Enthalpy 0.341233 Eh
Thermal correction to Gibbs Free Energy 0.254331 Eh
Sum of electronic and zero-point Energies -1517.726418 Eh
Sum of electronic and thermal Energies -1517.700652 Eh
Sum of electronic and thermal Enthalpies -1517.699707 Eh
Sum of electronic and thermal Free Energies -1517.786610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4391 1.6157 4.3688 4.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7419 -143.2993 -131.2480 9.6435 -9.5065 -5.2144

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