GENERAL INFO

Title: 000035548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 O 4 P 1 S 2
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: -1953.79518915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0672 2.5664 3.1835 7.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8815 -121.7192 -139.0862 -4.0929 -3.1958 -5.1517

JOB |

Energies

Energy Value Units
SCF Done: -1953.79516150 Eh
Zero-point correction 0.258186 Eh
Thermal correction to Energy 0.281036 Eh
Thermal correction to Enthalpy 0.281980 Eh
Thermal correction to Gibbs Free Energy 0.203389 Eh
Sum of electronic and zero-point Energies -1953.536976 Eh
Sum of electronic and thermal Energies -1953.514126 Eh
Sum of electronic and thermal Enthalpies -1953.513181 Eh
Sum of electronic and thermal Free Energies -1953.591772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6163 1.0241 2.9510 7.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0088 -123.5757 -138.7083 -4.5091 -3.2312 -5.5967

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