GENERAL INFO

Title: 000113367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 N 3 O 6 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: -1396.10459907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0875 -10.7188 0.4429 14.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8409 -146.8068 -127.5231 -3.1510 -0.8136 0.6145

JOB |

Energies

Energy Value Units
SCF Done: -1396.10454031 Eh
Zero-point correction 0.145929 Eh
Thermal correction to Energy 0.163801 Eh
Thermal correction to Enthalpy 0.164746 Eh
Thermal correction to Gibbs Free Energy 0.098039 Eh
Sum of electronic and zero-point Energies -1395.958611 Eh
Sum of electronic and thermal Energies -1395.940739 Eh
Sum of electronic and thermal Enthalpies -1395.939795 Eh
Sum of electronic and thermal Free Energies -1396.006502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8513 -11.7557 -0.5523 14.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5183 -140.9321 -127.4997 -2.1860 -1.0434 -0.3030

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