GENERAL INFO

Title: 000266890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N7O2S
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: -1280.09536503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8248 5.6578 -2.5173 6.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5791 -109.7047 -120.8475 -2.4500 -0.5902 -12.0721

JOB |

Energies

Energy Value Units
SCF Done: -1280.09535428 Eh
Zero-point correction 0.216316 Eh
Thermal correction to Energy 0.233991 Eh
Thermal correction to Enthalpy 0.234935 Eh
Thermal correction to Gibbs Free Energy 0.168832 Eh
Sum of electronic and zero-point Energies -1279.879039 Eh
Sum of electronic and thermal Energies -1279.861364 Eh
Sum of electronic and thermal Enthalpies -1279.860419 Eh
Sum of electronic and thermal Free Energies -1279.926522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4342 -5.9145 1.4109 6.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8972 -105.8257 -125.1523 2.8557 2.2393 -7.8725

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