GENERAL INFO

Title: 000022994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 2 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: -1211.26083544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6969 -0.2102 1.3828 4.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5386 -114.7013 -116.5856 3.6147 5.7712 3.0506

JOB |

Energies

Energy Value Units
SCF Done: -1211.26082087 Eh
Zero-point correction 0.256870 Eh
Thermal correction to Energy 0.276312 Eh
Thermal correction to Enthalpy 0.277256 Eh
Thermal correction to Gibbs Free Energy 0.208304 Eh
Sum of electronic and zero-point Energies -1211.003950 Eh
Sum of electronic and thermal Energies -1210.984509 Eh
Sum of electronic and thermal Enthalpies -1210.983564 Eh
Sum of electronic and thermal Free Energies -1211.052517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7487 -0.1323 -1.2042 4.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8413 -115.1820 -116.2078 -3.8909 5.2302 -3.5294

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