GENERAL INFO

Title: 000090724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 3 O 3 S 2
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: -1422.60122498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6829 5.2371 -1.2490 14.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9151 -86.7874 -103.6033 3.2007 1.6175 2.5804

JOB |

Energies

Energy Value Units
SCF Done: -1422.60119853 Eh
Zero-point correction 0.223661 Eh
Thermal correction to Energy 0.242932 Eh
Thermal correction to Enthalpy 0.243876 Eh
Thermal correction to Gibbs Free Energy 0.173918 Eh
Sum of electronic and zero-point Energies -1422.377538 Eh
Sum of electronic and thermal Energies -1422.358267 Eh
Sum of electronic and thermal Enthalpies -1422.357323 Eh
Sum of electronic and thermal Free Energies -1422.427280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2033 3.6007 1.2245 14.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4533 -86.8028 -103.7844 -7.0193 1.8087 -1.6914

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