GENERAL INFO

Title: 000240284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N2OPS
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: -1311.87431629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2171 -0.7919 2.3208 2.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2224 -92.5956 -108.1841 -3.4701 -6.3060 -0.6530

JOB |

Energies

Energy Value Units
SCF Done: -1311.87436222 Eh
Zero-point correction 0.213430 Eh
Thermal correction to Energy 0.229202 Eh
Thermal correction to Enthalpy 0.230146 Eh
Thermal correction to Gibbs Free Energy 0.167219 Eh
Sum of electronic and zero-point Energies -1311.660933 Eh
Sum of electronic and thermal Energies -1311.645160 Eh
Sum of electronic and thermal Enthalpies -1311.644216 Eh
Sum of electronic and thermal Free Energies -1311.707143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4268 0.3630 -2.3969 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6179 -94.3764 -105.6793 4.8070 5.3140 -3.5991

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