GENERAL INFO

Title: 000070833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1193.23329951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2104 0.0245 4.3940 8.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1502 -96.6687 -106.5174 -0.3485 -12.1773 -0.2096

JOB |

Energies

Energy Value Units
SCF Done: -1193.23330211 Eh
Zero-point correction 0.179909 Eh
Thermal correction to Energy 0.197241 Eh
Thermal correction to Enthalpy 0.198185 Eh
Thermal correction to Gibbs Free Energy 0.131309 Eh
Sum of electronic and zero-point Energies -1193.053393 Eh
Sum of electronic and thermal Energies -1193.036061 Eh
Sum of electronic and thermal Enthalpies -1193.035117 Eh
Sum of electronic and thermal Free Energies -1193.101993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1945 -0.0065 -4.4203 8.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9422 -96.6630 -105.9363 0.0505 -11.1379 -0.0229

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