GENERAL INFO

Title: 000185180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 3 O 4 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: -1254.49351760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4541 -3.0694 0.5087 3.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3013 -115.0216 -125.2673 11.5611 -24.4640 9.2043

JOB |

Energies

Energy Value Units
SCF Done: -1254.49351172 Eh
Zero-point correction 0.294264 Eh
Thermal correction to Energy 0.315932 Eh
Thermal correction to Enthalpy 0.316876 Eh
Thermal correction to Gibbs Free Energy 0.240538 Eh
Sum of electronic and zero-point Energies -1254.199248 Eh
Sum of electronic and thermal Energies -1254.177580 Eh
Sum of electronic and thermal Enthalpies -1254.176636 Eh
Sum of electronic and thermal Free Energies -1254.252974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6265 -2.9942 -0.7251 3.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3789 -123.6342 -110.8955 21.5153 -16.2514 7.0389

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