GENERAL INFO

Title: 000240369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O5S
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: -1417.93947178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2701 -0.1634 -6.8455 8.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6327 -121.0339 -135.0936 18.7199 -3.7559 -11.1186

JOB |

Energies

Energy Value Units
SCF Done: -1417.93947849 Eh
Zero-point correction 0.230400 Eh
Thermal correction to Energy 0.251628 Eh
Thermal correction to Enthalpy 0.252572 Eh
Thermal correction to Gibbs Free Energy 0.178423 Eh
Sum of electronic and zero-point Energies -1417.709079 Eh
Sum of electronic and thermal Energies -1417.687851 Eh
Sum of electronic and thermal Enthalpies -1417.686906 Eh
Sum of electronic and thermal Free Energies -1417.761056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1200 -0.0200 -7.4426 8.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3021 -135.7844 -132.4168 14.3231 6.0874 6.3006

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