GENERAL INFO

Title: 000079431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 10 O 1 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: -1808.15253668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2151 0.6729 1.8775 2.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0482 -124.5117 -148.0061 -11.3571 6.7326 -1.7886

JOB |

Energies

Energy Value Units
SCF Done: -1808.15254200 Eh
Zero-point correction 0.292544 Eh
Thermal correction to Energy 0.315668 Eh
Thermal correction to Enthalpy 0.316612 Eh
Thermal correction to Gibbs Free Energy 0.235538 Eh
Sum of electronic and zero-point Energies -1807.859998 Eh
Sum of electronic and thermal Energies -1807.836874 Eh
Sum of electronic and thermal Enthalpies -1807.835930 Eh
Sum of electronic and thermal Free Energies -1807.917004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2405 0.7941 1.8126 2.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9769 -124.3748 -147.8041 -11.1271 7.3090 -3.3753

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