GENERAL INFO

Title: 000260138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O4S
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: -1397.15400613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2286 3.3648 -4.1460 6.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2954 -145.0280 -128.5514 5.3949 -0.7153 -6.8368

JOB |

Energies

Energy Value Units
SCF Done: -1397.15400550 Eh
Zero-point correction 0.229310 Eh
Thermal correction to Energy 0.246974 Eh
Thermal correction to Enthalpy 0.247918 Eh
Thermal correction to Gibbs Free Energy 0.181398 Eh
Sum of electronic and zero-point Energies -1396.924696 Eh
Sum of electronic and thermal Energies -1396.907031 Eh
Sum of electronic and thermal Enthalpies -1396.906087 Eh
Sum of electronic and thermal Free Energies -1396.972607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7466 2.1471 -4.5045 6.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1367 -142.5950 -127.9532 6.5824 2.0732 -5.3114

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