GENERAL INFO

Title: 000293021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2S
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: -1044.09210111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9266 -0.1759 -0.0365 6.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4251 -94.3131 -95.0012 -1.1045 -1.3900 -0.8867

JOB |

Energies

Energy Value Units
SCF Done: -1044.09211383 Eh
Zero-point correction 0.184911 Eh
Thermal correction to Energy 0.198445 Eh
Thermal correction to Enthalpy 0.199390 Eh
Thermal correction to Gibbs Free Energy 0.143143 Eh
Sum of electronic and zero-point Energies -1043.907203 Eh
Sum of electronic and thermal Energies -1043.893668 Eh
Sum of electronic and thermal Enthalpies -1043.892724 Eh
Sum of electronic and thermal Free Energies -1043.948971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9201 0.3369 -0.0247 6.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8253 -93.9329 -95.3344 1.0955 1.8388 -0.6754

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