GENERAL INFO

Title: 000210880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12NO3PS
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: -1406.96114803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9188 -3.6496 -0.6949 5.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1438 -100.0412 -119.0220 15.7155 4.9837 -0.9748

JOB |

Energies

Energy Value Units
SCF Done: -1406.96087561 Eh
Zero-point correction 0.203299 Eh
Thermal correction to Energy 0.221216 Eh
Thermal correction to Enthalpy 0.222160 Eh
Thermal correction to Gibbs Free Energy 0.155625 Eh
Sum of electronic and zero-point Energies -1406.757577 Eh
Sum of electronic and thermal Energies -1406.739660 Eh
Sum of electronic and thermal Enthalpies -1406.738716 Eh
Sum of electronic and thermal Free Energies -1406.805250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0689 -3.5475 -0.0500 5.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6503 -99.3673 -117.9508 -17.7787 4.2593 1.5931

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