GENERAL INFO

Title: 000252400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2S
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: -968.063879114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9884 1.4191 -0.3130 3.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9499 -95.5361 -82.8848 -2.2786 -5.0733 -2.0591

JOB |

Energies

Energy Value Units
SCF Done: -968.063910575 Eh
Zero-point correction 0.170838 Eh
Thermal correction to Energy 0.184661 Eh
Thermal correction to Enthalpy 0.185605 Eh
Thermal correction to Gibbs Free Energy 0.127830 Eh
Sum of electronic and zero-point Energies -967.893072 Eh
Sum of electronic and thermal Energies -967.879250 Eh
Sum of electronic and thermal Enthalpies -967.878306 Eh
Sum of electronic and thermal Free Energies -967.936080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0815 -1.1444 0.4848 3.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2088 -95.6453 -83.6537 5.8425 0.4339 2.4787

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