GENERAL INFO

Title: 000106001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 5 O 7 S 1
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: -1812.54369427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7244 -4.6632 0.1108 6.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2120 -186.6721 -191.3511 3.7392 -11.3414 15.6533

JOB |

Energies

Energy Value Units
SCF Done: -1812.54363798 Eh
Zero-point correction 0.258045 Eh
Thermal correction to Energy 0.285219 Eh
Thermal correction to Enthalpy 0.286163 Eh
Thermal correction to Gibbs Free Energy 0.196182 Eh
Sum of electronic and zero-point Energies -1812.285593 Eh
Sum of electronic and thermal Energies -1812.258419 Eh
Sum of electronic and thermal Enthalpies -1812.257475 Eh
Sum of electronic and thermal Free Energies -1812.347456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9092 -3.9172 2.1532 6.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5712 -201.2099 -176.5241 -7.2730 -10.0176 -9.7415

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