GENERAL INFO

Title: 000141398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 3 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: -1039.54132102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0591 0.8331 -0.0014 2.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5310 -86.0317 -85.6712 -9.1920 -0.0069 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1039.54136044 Eh
Zero-point correction 0.109921 Eh
Thermal correction to Energy 0.122040 Eh
Thermal correction to Enthalpy 0.122984 Eh
Thermal correction to Gibbs Free Energy 0.068893 Eh
Sum of electronic and zero-point Energies -1039.431439 Eh
Sum of electronic and thermal Energies -1039.419321 Eh
Sum of electronic and thermal Enthalpies -1039.418376 Eh
Sum of electronic and thermal Free Energies -1039.472467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1173 -0.6707 0.0014 2.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5540 -87.7610 -85.6721 10.6482 0.0066 -0.0008

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