GENERAL INFO

Title: 000091729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 O 6 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: -1945.27873366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5015 1.3916 -4.9314 5.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0964 -135.1113 -159.1554 -20.5294 20.4803 4.1926

JOB |

Energies

Energy Value Units
SCF Done: -1945.27881374 Eh
Zero-point correction 0.229623 Eh
Thermal correction to Energy 0.253420 Eh
Thermal correction to Enthalpy 0.254364 Eh
Thermal correction to Gibbs Free Energy 0.173297 Eh
Sum of electronic and zero-point Energies -1945.049191 Eh
Sum of electronic and thermal Energies -1945.025394 Eh
Sum of electronic and thermal Enthalpies -1945.024449 Eh
Sum of electronic and thermal Free Energies -1945.105517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4923 4.0724 3.1138 5.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3223 -151.4111 -145.3344 28.9749 0.9003 -10.6110

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