GENERAL INFO

Title: 000052186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1122.96669358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1099 2.6581 1.0662 2.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7211 -105.3025 -112.6748 4.0277 -5.4721 -1.9729

JOB |

Energies

Energy Value Units
SCF Done: -1122.96663224 Eh
Zero-point correction 0.256249 Eh
Thermal correction to Energy 0.274138 Eh
Thermal correction to Enthalpy 0.275082 Eh
Thermal correction to Gibbs Free Energy 0.208781 Eh
Sum of electronic and zero-point Energies -1122.710383 Eh
Sum of electronic and thermal Energies -1122.692495 Eh
Sum of electronic and thermal Enthalpies -1122.691551 Eh
Sum of electronic and thermal Free Energies -1122.757852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9476 -2.3277 -1.3766 2.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1441 -108.3013 -113.0758 -2.3672 3.7486 0.9379

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