GENERAL INFO

Title: 000271060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N7O3S
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: -1393.20817353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3762 -2.1181 -5.0928 7.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5976 -129.6352 -126.2336 16.4690 14.6905 7.1205

JOB |

Energies

Energy Value Units
SCF Done: -1393.20819302 Eh
Zero-point correction 0.224054 Eh
Thermal correction to Energy 0.243233 Eh
Thermal correction to Enthalpy 0.244177 Eh
Thermal correction to Gibbs Free Energy 0.176816 Eh
Sum of electronic and zero-point Energies -1392.984139 Eh
Sum of electronic and thermal Energies -1392.964960 Eh
Sum of electronic and thermal Enthalpies -1392.964016 Eh
Sum of electronic and thermal Free Energies -1393.031377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0068 4.9499 -0.0348 7.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0457 -114.7949 -136.2355 -20.3024 4.7609 -0.0262

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