GENERAL INFO

Title: 000064793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1005.92337707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6840 9.6357 -0.7054 10.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9507 -100.4070 -98.9430 -3.9354 0.3018 -0.3827

JOB |

Energies

Energy Value Units
SCF Done: -1005.92342535 Eh
Zero-point correction 0.177317 Eh
Thermal correction to Energy 0.191038 Eh
Thermal correction to Enthalpy 0.191982 Eh
Thermal correction to Gibbs Free Energy 0.136865 Eh
Sum of electronic and zero-point Energies -1005.746108 Eh
Sum of electronic and thermal Energies -1005.732388 Eh
Sum of electronic and thermal Enthalpies -1005.731443 Eh
Sum of electronic and thermal Free Energies -1005.786560 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2800 8.5234 0.1362 10.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4042 -92.4472 -98.9824 10.8618 -0.1270 0.8373

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