GENERAL INFO

Title: 000041684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 5 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: -1399.71893900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9242 -2.6404 0.5888 8.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0623 -108.0274 -138.2244 -0.9509 -11.3189 1.7408

JOB |

Energies

Energy Value Units
SCF Done: -1399.71892176 Eh
Zero-point correction 0.199798 Eh
Thermal correction to Energy 0.219323 Eh
Thermal correction to Enthalpy 0.220267 Eh
Thermal correction to Gibbs Free Energy 0.148350 Eh
Sum of electronic and zero-point Energies -1399.519124 Eh
Sum of electronic and thermal Energies -1399.499599 Eh
Sum of electronic and thermal Enthalpies -1399.498654 Eh
Sum of electronic and thermal Free Energies -1399.570572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0527 -1.9857 -1.1477 8.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9685 -107.5806 -137.6881 -1.9562 -10.0899 0.1407

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