GENERAL INFO

Title: 000057214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -893.165390006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3336 2.5231 -0.9488 3.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9316 -75.7759 -70.7098 -12.3852 3.8044 -1.6310

JOB |

Energies

Energy Value Units
SCF Done: -893.165361457 Eh
Zero-point correction 0.183182 Eh
Thermal correction to Energy 0.197337 Eh
Thermal correction to Enthalpy 0.198281 Eh
Thermal correction to Gibbs Free Energy 0.138135 Eh
Sum of electronic and zero-point Energies -892.982179 Eh
Sum of electronic and thermal Energies -892.968024 Eh
Sum of electronic and thermal Enthalpies -892.967080 Eh
Sum of electronic and thermal Free Energies -893.027227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2907 2.7081 -0.3622 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7947 -75.4609 -71.6640 -13.3826 0.8755 -2.6465

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