GENERAL INFO

Title: 000157663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 5 O 1 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: -1099.15467775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6585 -5.3694 -1.8639 6.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8110 -107.7124 -104.4237 16.7509 3.0202 -5.1608

JOB |

Energies

Energy Value Units
SCF Done: -1099.15467702 Eh
Zero-point correction 0.265256 Eh
Thermal correction to Energy 0.284298 Eh
Thermal correction to Enthalpy 0.285242 Eh
Thermal correction to Gibbs Free Energy 0.216542 Eh
Sum of electronic and zero-point Energies -1098.889421 Eh
Sum of electronic and thermal Energies -1098.870379 Eh
Sum of electronic and thermal Enthalpies -1098.869435 Eh
Sum of electronic and thermal Free Energies -1098.938135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8445 -5.3232 1.6046 6.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9210 -104.7621 -103.8992 -16.6427 2.4914 4.3677

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