GENERAL INFO

Title: 000248154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O2S
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: -892.881691178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 0.4992 -3.0032 3.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0352 -78.7632 -79.0202 2.4923 0.4139 0.0427

JOB |

Energies

Energy Value Units
SCF Done: -892.881682478 Eh
Zero-point correction 0.177822 Eh
Thermal correction to Energy 0.191442 Eh
Thermal correction to Enthalpy 0.192386 Eh
Thermal correction to Gibbs Free Energy 0.136275 Eh
Sum of electronic and zero-point Energies -892.703861 Eh
Sum of electronic and thermal Energies -892.690241 Eh
Sum of electronic and thermal Enthalpies -892.689297 Eh
Sum of electronic and thermal Free Energies -892.745407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -3.0445 -0.0022 3.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0936 -78.6468 -78.6971 -0.0027 -2.8116 -0.0006

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