GENERAL INFO

Title: 000059850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1322.43211344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9800 -4.5692 -0.5161 7.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8530 -116.9556 -114.2384 34.5068 3.2242 0.5438

JOB |

Energies

Energy Value Units
SCF Done: -1322.43210531 Eh
Zero-point correction 0.167672 Eh
Thermal correction to Energy 0.185015 Eh
Thermal correction to Enthalpy 0.185959 Eh
Thermal correction to Gibbs Free Energy 0.119415 Eh
Sum of electronic and zero-point Energies -1322.264433 Eh
Sum of electronic and thermal Energies -1322.247090 Eh
Sum of electronic and thermal Enthalpies -1322.246146 Eh
Sum of electronic and thermal Free Energies -1322.312690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9549 -4.6307 -0.0402 7.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5301 -117.4975 -114.3685 33.3748 0.1097 -0.0542

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