GENERAL INFO

Title: 000093448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65146
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: -968.241443575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3218 -1.2193 1.3109 1.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3052 -83.0290 -78.6826 -3.3623 -4.0446 1.0206

JOB |

Energies

Energy Value Units
SCF Done: -968.241449799 Eh
Zero-point correction 0.184496 Eh
Thermal correction to Energy 0.199965 Eh
Thermal correction to Enthalpy 0.200909 Eh
Thermal correction to Gibbs Free Energy 0.139348 Eh
Sum of electronic and zero-point Energies -968.056953 Eh
Sum of electronic and thermal Energies -968.041485 Eh
Sum of electronic and thermal Enthalpies -968.040541 Eh
Sum of electronic and thermal Free Energies -968.102102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2806 1.3072 1.2334 1.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8227 -83.4646 -78.7322 -2.2977 4.0199 -0.3001

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