GENERAL INFO

Title: 000154625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1360.39759024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4377 -4.9035 -0.0425 4.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8375 -135.5731 -121.7322 1.5933 0.5907 -0.2620

JOB |

Energies

Energy Value Units
SCF Done: -1360.39759033 Eh
Zero-point correction 0.173833 Eh
Thermal correction to Energy 0.191069 Eh
Thermal correction to Enthalpy 0.192013 Eh
Thermal correction to Gibbs Free Energy 0.125192 Eh
Sum of electronic and zero-point Energies -1360.223757 Eh
Sum of electronic and thermal Energies -1360.206521 Eh
Sum of electronic and thermal Enthalpies -1360.205577 Eh
Sum of electronic and thermal Free Energies -1360.272398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 -4.8936 -0.0156 4.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2160 -135.6232 -121.7190 -2.6162 0.0898 0.0340

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