GENERAL INFO

Title: 000003998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 2 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: -929.824940971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4319 0.0018 2.5806 3.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2119 -75.0540 -81.5347 0.0144 14.2792 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -929.824934283 Eh
Zero-point correction 0.165122 Eh
Thermal correction to Energy 0.178481 Eh
Thermal correction to Enthalpy 0.179425 Eh
Thermal correction to Gibbs Free Energy 0.123753 Eh
Sum of electronic and zero-point Energies -929.659812 Eh
Sum of electronic and thermal Energies -929.646454 Eh
Sum of electronic and thermal Enthalpies -929.645509 Eh
Sum of electronic and thermal Free Energies -929.701182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3549 -0.0001 2.6510 3.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1031 -75.0539 -82.3986 0.0049 -13.6886 0.0003

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