GENERAL INFO

Title: 000021016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 3 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: -968.299796973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5103 0.2503 3.2714 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4044 -72.0800 -87.1994 -2.6046 -0.9020 0.6090

JOB |

Energies

Energy Value Units
SCF Done: -968.299788763 Eh
Zero-point correction 0.187335 Eh
Thermal correction to Energy 0.202176 Eh
Thermal correction to Enthalpy 0.203120 Eh
Thermal correction to Gibbs Free Energy 0.142347 Eh
Sum of electronic and zero-point Energies -968.112454 Eh
Sum of electronic and thermal Energies -968.097613 Eh
Sum of electronic and thermal Enthalpies -968.096669 Eh
Sum of electronic and thermal Free Energies -968.157441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6700 1.7652 -2.6721 3.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8964 -73.6114 -84.3835 1.6100 1.4208 5.5555

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