GENERAL INFO

Title: 000066456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 3 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: -1004.97444164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6274 -3.8356 3.4858 6.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8189 -76.9682 -83.0962 5.3500 16.9305 2.3692

JOB |

Energies

Energy Value Units
SCF Done: -1004.97444326 Eh
Zero-point correction 0.168744 Eh
Thermal correction to Energy 0.182976 Eh
Thermal correction to Enthalpy 0.183920 Eh
Thermal correction to Gibbs Free Energy 0.127260 Eh
Sum of electronic and zero-point Energies -1004.805700 Eh
Sum of electronic and thermal Energies -1004.791467 Eh
Sum of electronic and thermal Enthalpies -1004.790523 Eh
Sum of electronic and thermal Free Energies -1004.847183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5444 -3.7289 3.7038 6.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4885 -77.1177 -83.9931 6.3782 16.4430 2.2376

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