GENERAL INFO

Title: 000100187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 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: -1151.60970330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5153 2.9205 0.0073 2.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6934 -104.0992 -98.0326 3.5385 0.0151 0.0165

JOB |

Energies

Energy Value Units
SCF Done: -1151.60970512 Eh
Zero-point correction 0.111125 Eh
Thermal correction to Energy 0.124083 Eh
Thermal correction to Enthalpy 0.125027 Eh
Thermal correction to Gibbs Free Energy 0.070834 Eh
Sum of electronic and zero-point Energies -1151.498580 Eh
Sum of electronic and thermal Energies -1151.485622 Eh
Sum of electronic and thermal Enthalpies -1151.484678 Eh
Sum of electronic and thermal Free Energies -1151.538871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2197 2.9577 -0.0086 2.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0429 -103.9542 -98.0321 -4.2275 0.0159 -0.0139

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