GENERAL INFO

Title: 000216961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N2O3PS2
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: -1746.04299565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0460 -0.4709 2.3325 3.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2096 -118.8871 -114.7491 -6.3412 -11.2206 -5.7325

JOB |

Energies

Energy Value Units
SCF Done: -1746.04275671 Eh
Zero-point correction 0.204531 Eh
Thermal correction to Energy 0.223764 Eh
Thermal correction to Enthalpy 0.224708 Eh
Thermal correction to Gibbs Free Energy 0.153226 Eh
Sum of electronic and zero-point Energies -1745.838225 Eh
Sum of electronic and thermal Energies -1745.818993 Eh
Sum of electronic and thermal Enthalpies -1745.818049 Eh
Sum of electronic and thermal Free Energies -1745.889531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9890 -0.3021 -2.4088 3.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9784 -118.0915 -112.5653 11.9894 -8.5836 2.2081

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