GENERAL INFO

Title: 000235529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2S
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: -1008.34217425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8247 1.2189 -4.2073 5.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3092 -87.2672 -99.6269 -4.7987 -10.9376 0.9366

JOB |

Energies

Energy Value Units
SCF Done: -1008.34214505 Eh
Zero-point correction 0.219671 Eh
Thermal correction to Energy 0.235867 Eh
Thermal correction to Enthalpy 0.236811 Eh
Thermal correction to Gibbs Free Energy 0.176900 Eh
Sum of electronic and zero-point Energies -1008.122474 Eh
Sum of electronic and thermal Energies -1008.106278 Eh
Sum of electronic and thermal Enthalpies -1008.105334 Eh
Sum of electronic and thermal Free Energies -1008.165245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7070 -0.0612 4.4800 5.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2452 -87.8997 -99.6688 6.3940 7.7377 -1.9028

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