GENERAL INFO

Title: 000298113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21N3O2S
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: -1105.44216263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6083 1.1108 -0.2781 1.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7175 -109.3112 -108.6384 14.1269 1.9391 5.8197

JOB |

Energies

Energy Value Units
SCF Done: -1105.44206565 Eh
Zero-point correction 0.310824 Eh
Thermal correction to Energy 0.331439 Eh
Thermal correction to Enthalpy 0.332383 Eh
Thermal correction to Gibbs Free Energy 0.258352 Eh
Sum of electronic and zero-point Energies -1105.131241 Eh
Sum of electronic and thermal Energies -1105.110627 Eh
Sum of electronic and thermal Enthalpies -1105.109683 Eh
Sum of electronic and thermal Free Energies -1105.183713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0634 1.2896 0.1182 1.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8657 -95.4283 -106.9457 -10.5928 0.1815 -7.2133

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