GENERAL INFO

Title: 000089910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1153.96564214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0141 3.5047 4.2564 5.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8192 -99.7266 -95.2350 -6.6624 8.0604 -3.8524

JOB |

Energies

Energy Value Units
SCF Done: -1153.96566795 Eh
Zero-point correction 0.153357 Eh
Thermal correction to Energy 0.168903 Eh
Thermal correction to Enthalpy 0.169848 Eh
Thermal correction to Gibbs Free Energy 0.109882 Eh
Sum of electronic and zero-point Energies -1153.812311 Eh
Sum of electronic and thermal Energies -1153.796765 Eh
Sum of electronic and thermal Enthalpies -1153.795820 Eh
Sum of electronic and thermal Free Energies -1153.855786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5466 -3.7430 4.2487 5.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3233 -101.3675 -95.7024 -6.9839 -7.1091 1.2104

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