GENERAL INFO

Title: 000180941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1043.09904866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0998 0.1231 -3.4922 7.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4702 -84.6069 -83.6640 -0.9708 -17.4458 3.0085

JOB |

Energies

Energy Value Units
SCF Done: -1043.09901313 Eh
Zero-point correction 0.169536 Eh
Thermal correction to Energy 0.185495 Eh
Thermal correction to Enthalpy 0.186439 Eh
Thermal correction to Gibbs Free Energy 0.124183 Eh
Sum of electronic and zero-point Energies -1042.929477 Eh
Sum of electronic and thermal Energies -1042.913518 Eh
Sum of electronic and thermal Enthalpies -1042.912574 Eh
Sum of electronic and thermal Free Energies -1042.974830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2120 1.4087 2.9745 7.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2269 -83.2204 -84.7847 -6.0191 -15.0612 2.3625

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