GENERAL INFO

Title: 000265127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O3S2
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: -1519.47173099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2101 2.6895 3.3475 4.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2106 -126.3716 -116.2808 12.9557 -15.8304 1.7411

JOB |

Energies

Energy Value Units
SCF Done: -1519.47167800 Eh
Zero-point correction 0.227998 Eh
Thermal correction to Energy 0.247361 Eh
Thermal correction to Enthalpy 0.248305 Eh
Thermal correction to Gibbs Free Energy 0.177677 Eh
Sum of electronic and zero-point Energies -1519.243680 Eh
Sum of electronic and thermal Energies -1519.224317 Eh
Sum of electronic and thermal Enthalpies -1519.223373 Eh
Sum of electronic and thermal Free Energies -1519.294001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 2.9139 -3.1414 4.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8776 -114.9484 -128.2038 -23.7304 -3.4028 -2.7655

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