GENERAL INFO

Title: 000062155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 4 O 4 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: -2104.46551250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0001 -2.0566 2.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2065 -148.5628 -144.4227 11.3871 0.0040 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2104.46549736 Eh
Zero-point correction 0.283887 Eh
Thermal correction to Energy 0.309975 Eh
Thermal correction to Enthalpy 0.310919 Eh
Thermal correction to Gibbs Free Energy 0.220012 Eh
Sum of electronic and zero-point Energies -2104.181611 Eh
Sum of electronic and thermal Energies -2104.155522 Eh
Sum of electronic and thermal Enthalpies -2104.154578 Eh
Sum of electronic and thermal Free Energies -2104.245485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0010 2.0568 2.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7581 -149.0110 -144.5973 -10.9910 0.0011 0.0028

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