GENERAL INFO

Title: 000066820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39096
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: -1004.95857249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9860 -0.6560 1.0824 9.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9694 -81.9835 -87.6277 -0.8373 9.1519 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -1004.95856725 Eh
Zero-point correction 0.168264 Eh
Thermal correction to Energy 0.182881 Eh
Thermal correction to Enthalpy 0.183825 Eh
Thermal correction to Gibbs Free Energy 0.126876 Eh
Sum of electronic and zero-point Energies -1004.790303 Eh
Sum of electronic and thermal Energies -1004.775686 Eh
Sum of electronic and thermal Enthalpies -1004.774742 Eh
Sum of electronic and thermal Free Energies -1004.831691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9339 0.6366 1.4593 9.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9019 -82.0630 -88.3896 -1.1491 -8.1907 -0.0681

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