GENERAL INFO

Title: 000091777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 O 7 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: -1946.51911642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9643 -2.6173 -0.6623 2.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4559 -151.8444 -144.3555 15.4036 -0.8136 -3.5082

JOB |

Energies

Energy Value Units
SCF Done: -1946.51908555 Eh
Zero-point correction 0.262253 Eh
Thermal correction to Energy 0.289618 Eh
Thermal correction to Enthalpy 0.290562 Eh
Thermal correction to Gibbs Free Energy 0.201987 Eh
Sum of electronic and zero-point Energies -1946.256832 Eh
Sum of electronic and thermal Energies -1946.229467 Eh
Sum of electronic and thermal Enthalpies -1946.228523 Eh
Sum of electronic and thermal Free Energies -1946.317099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0646 -2.1693 -1.5427 2.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0409 -150.5043 -148.3275 15.1639 4.8910 -5.9639

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